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FORSCHUNGSBERICHT 1996-1998


 

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Inst. f. Physikal. u. Theor. Chemie - Theoretische Chemie

Allgemeine Angaben:
Wegelerstraße 12, 53115 Bonn, Telefon: 0228 / 73-2351, Telefax: 0228 / 73-9064

Hauptamtliche Professoren
Prof. Dr. Bernd A. Heß (C3-Professur (seit 01. 10. 1998 C4-Professur Univ. Erlangen))
Prof. Dr. Sigrid D. Peyerimhoff (Lehrstuhlinhaberin)

Wissenschaftliches Personal
Universitätsstellen
Priv.-Doz. Dr. Bernd Engels (Hochschuldozent)
Priv.-Doz. Dr. Stefan Grimme (wiss. Assistent)
Priv.-Doz. Dr. Christel M. Marian (GMD St. Augustin)
Dr. Bernd M. Nestmann (wiss. Mitarbeiter)
Dr. Christa Oligschleger (wiss. Mitarbeiterin)

Drittmittelstellen
Dipl.-Phys. Thomas Beyer (DFG)
Dr. Vincent Brems (DFG, SFB 334)
Dr. Timo Fleig (DFG, SFB 334)
Dipl.-Chem. Marcus Gastreich (DFG, SFB 408)
Dr. Matthias Gleichmann (DFG)
Dipl.-Chem. Armin Grüneich (DFG)
Dipl.-Ing., Dipl.-Wirt.-Ing. Michael Hanrath (DFG)
Dr. Christof Hättig (DFG)
Dipl.-Chem. Hans Hildebrandt (DFG)
Dipl.-Chem. Carsten Kind (DFG)
Dr. Roland Kluck (DFG, SFB 334)
Dipl.-Chem. Christian Kunz (DFG)
Dipl.-Chem. Christian Lennartz (DFG)
Dipl.-Chem. Heike Martini (DFG, SFB 334)
Dr. Thomas Neuheuser (DFG, SFB 334)
Dipl.-Chem. Christoph Niederalt (DFG, SFB 334)
Prof. Dr. Miljenko Peric (DAAD und DFG, SFB 334)
Dipl.-Phys. Frank Rakowitz (DFG, SPP Relativistische Effekte)
Dr. Peter Reinhardt (DFG)
Dipl.-Chem. Silke Reinhardt (DFG, SFB 408)
Dipl.-Math. Johannes Röder (DFG)
Dipl.-Phys. Boris Schäfer (DFG, SFB 334)
Dr. Bernd Schimmelpfennig (DFG, SFB 334)
Dipl.-Chem. Anna Regina Soares Valentim (DFG, SFB 334)
Dr. Mima Staikova (DFG)
Dipl.-Phys. Nicola Stein (GIF)
Dipl.-Chem. Mirko Waletzke (DFG)
Markus Woeller (GIF)

Stipendiaten
Dr. Irene Burghardt (DFG)
Dr. Wei-Hai Fang (Humboldt-Stiftung)
Dr. Yirong Mo (Humboldt-Stiftung)
Dr. Antonia Stoyanova (VW-Stiftung)
Dr. Nagamani Sukumar (Humboldt-Stiftung)
Dr. Raman Sumathi (Humboldt-Stiftung)

Forschungsschwerpunkte
Kurzzeitdynamik elektronisch angeregter Moleküle in kondensierter Phase
(Burghardt)

Berechnung von Hyperfeinwechselwirkungen
(Engels)

Untersuchung von Reaktionen organischer Radikale
(Engels)

Ab initio-Berechnung periodischer Strukturen
(Geipel, Grüneich, Reinhardt, Kind)

Ab initio-Berechnung von Übergangsmetallverbindungen
(Gleichmann)

Entwicklung von Dichtefunktionalmethoden mit Konfigurationswechselwirkung
(Grimme, Waletzke)

Chiralität
(Grimme)

Verallgemeinerte gemittelte Felder
(Grüneich)

Entwicklung individuell selektierender MR-CI-Methoden
(Hanrath)

Schwach wechselwirkende Molekülkomplexe
(Hättig, Kunz)

Relativistische Effekte in der Chemie schwerer Elemente
(Heß)

Relativistische Effekte in Schwermetallverbindungen
(Marian, Fleig, Rakowitz, Martini, Schimmelpfennig, Kleinschmidt, Tatchen)

Modellierung anorganischer Festkörper
(Marian, Gastreich, Reinhardt)

Elektronen-Molekülstreuung in mehratomigen Systemen
(Nestmann)

Elektronisch angeregte Zustände großer Moleküle
(Niederalt, Waletzke)

Cluster
(Peyerimhoff)

Theoretische Spektroskopie
(Peyerimhoff)

Berechnung von Photoabsorptionsquerschnitten
(Stein)

Untersuchung von Reaktionen in der Atmosphäre
(Sumathi)

Quantenchemische Berechnung molekularer Phosphorchalkogenide
(Valentim)

Besondere Forschungsförderung
Untersuchungen zum gezielten Aufbau dreidimensionaler Si-Netze
(Engels, Hildebrandt, DFG, SPP Silizium-Chemie)

Theoretische Untersuchungen thermischer Cyclisierungsreaktionen in Endiinen, Eninallenen und ihren Heteroanalogen
(Engels, Lennartz, Hanrath, DFG)

Charakterisierung des Photodissoziationsverhaltens und der opto-elektronischen Eigenschaften von Halbleiterclustern
(Engels, Lennartz, DFG)

Berechnung nicht-adiabatischer Wechselwirkungen
(Engels, Schäfer, DFG, SFB 334, Teilprojekt C10)

Berechnung der Elektronenstruktur größerer organischer Moleküle
(Grimme, Peyerimhoff, DFG, SFB 334, Teilprojekt C2)

Entwicklung und Anwendung von Dichtefunktionalmethoden zur Berechnung elektronisch angeregter Zustände und Elektronenspektren großer Moleküle
(Grimme, Bennigsen-Foerder-Preis)

Relativistic (one and two component) coupled cluster method for heavy atoms and molecules
(Heß, Kaldor, German-Israeli Foundation (GIF))

Haptotrope Wechselwirkungen in hochkoordinierten Übergangsmetallkomplexen
(Heß, Teilprojekt C8, SFB 334 "Wechselwirkungen in Molekülen" der DFG)

Spin-Bahn-Kopplung, Elektronenkorrelation und relativistische Kinematik in Molekülen mit schweren Atomen
(Heß, DFG, Projekt He 1553/2-2, Schwerpunktprogramm "Relativistische Effekte in der Chemie und Physik schwerer Elemente)

Wechselwirkungen zwischen Molekülfragmenten
(Heß, Teilprojekt C7, SFB 334 "Wechselwirkungen in Molekülen" der DFG)

Wechselwirkung von Molekülzuständen in Übergangsmetallverbindungen
(Marian, Fleig, Martini, Kleinschmidt, Schimmelpfennnig, DFG, SFB 334, Teilprojekt C4)

Ab-inito-Berechnung von Netzwerkmodellen und Parameterisierung von Kraftfeldern
(Marian, Gastreich, Reinhardt, DFG, SFB 408, Teilprojekt C2)

Entwicklung eines spinabhängigen Modell-Hamilton-Operators zur Verwendung mit effektiven Core-Potentialen
(Marian, Rakowitz, DFG, SPP Relativistische Effekte)

Untersuchung reaktiver Stöße zwischen Elektronen und mehratomigen Molekülen im R-Matrix-Formalismus
(Nestmann, Beyer, DFG)

Wechselwirkung innerer Schalen mit Valenzelektronen
(Nestmann, Peyerimhoff, DFG, SFB 334, Teilprojekt C5)

Spin-inversion mechanisms in chemical reactions: selectivity patterns
(Peyerimhoff, German-Israeli Foundation for Scientific Research and Development (GIF))

Quantenchemische Berechnung molekularer Phosphorchalkogenide
(Valentim, Engels, Peyerimhoff, DFG, SFB 334, Teilprojekt C9)

Veröffentlichungen
Behr J, Braun R, Grimme S, Kummer M, Martin H D, Mayer B, Rubin M R, Ruck C:
Multichromophoric systems by Diels-Alder reaction of barrelene with o-benzoquinones: tetracyclo[6.2.2.23,6.02,7]tetradeca-9,11,13-triene-4,5-diones
Eur. J. Org. Chem., (1998), 2339.

Beyer T, Nestmann B M, Sarpal B K, Peyerimhoff S D:
An ab initio study of low-energy electron scattering off cyclopropane
J. Phys. B: At., Mol. & Opt. Phys. 30 (1997) 3431 - 3444

Bonhoff S, Bonhoff K, Schimmelpfennig B, Nestmann B M:
Angle resolved molecular Auger processes including results for HF
J. Phys. B 30 (1997) 2821 - 2834

Brems V, Nestmann B M, Peyerimhoff S D:
Ab initio study of the core-excited OCS molecule: assignment of the L-shell excitation spectrum
Chem. Phys. Letters 287 (1998) 255 - 262

Brems V:
A simple analytical estimate of the bound-free Franck-Condon factors for a transition to a repulsive exponential potential in a diatomic molecule
Chem. Phys. 238 (1998) 85 - 96

Bulliard C, Allan M, Smith J M, Hrovat D A, Borden W T, Grimme S:
Singlet and triplet excited states of a pyramidalized alkene: Eelectron-energy-loss spectra, photoelectron spectra, and calculations of the excited states of tricyclo[3.3.3.03,7]undec-3(7)- ene
Chem. Phys. 225 (1997) 153 - 161

Bündgen P, Thakkar A J, Grein F, Ernzerhof M, Marian C M, Nestmann B:
Moments of the quadrupole oscillator strength distribution for O 2 , N 2 , CO, HF, HCl, N 2 O, CO 2 , OCS, CS 2 and C 2 H 2 : Ab initio sum rule calculations
Chem. Phys. Letters 261 (1996) 625 - 632

Burghardt I, Gaspard P:
Resonances in the photodissociation of CO 2 : Periodic-orbit and wavepacket analyses
Chem. Phys. 225 (1997) 259 - 298

Danovich D, Marian C M, Neuheuser T, Peyerimhoff S D, Shaik S:
Spin-orbit coupling patterns induced by twist and pyramidalization modes in C 2 H 4 : Aquantitative study and a qualitative analysis
J. Phys. Chem. A 102 (1998) 5923 - 5936

Edvardsson D, Lunell S, Rakowitz F, Marian C M, Karlsson L:
Calculation of predisscociation rates in O 2 2+ by ab initio MRD-CI methods
Chem. Phys. 229 (1998) 203-216

Eliav E, Kaldor U, Heß B A:
The relativistic Fock-space coupled cluster method for molecules: CdH and its ions
J. Chem. Phys. 108 (1998) 3409

Engels B, Eriksson L A, Lunell S:
Recent developments in configuration interaction and density function theory calculations of radical hyperfine structure
in: Advances in Quantum Chemistry (ed. P.-O. Löwdin, J. R. Sabin, M. C. Zerner), Vol. 27, 297 - 369, Academic Press, San Diego (1996)

Engels B, Hanrath M:
A theoretical comparison of two competing biradical cyclizations in Enyne-Allenes: The Myers-Saito and the Novel C 2 - C 6 cyclization
J. Am. Chem. Soc., 120 6356-6361 1998

Engels B, Lennartz C, Hanrath M, Schmittel M, Strittmatter M:
A theoretical and experimental study on the regioselectivity of biradical cyclizations in enyne-allenes: Influence of substituents on the switch from the Myers-Saito to the novel C 2 -C 6 cyclization
Ang. Chem. 110 (1998) 2067 - 2070; Ang. Chem. Int. Ed 37 (1998) 1960 - 1963

Engels B, Suter H U, Peric M:
Ab initio investigation of vibrational effects on magnetic hyperfine coupling constants in the X 3 \Sigma g - state of B 2 H 2
J. Phys. Chem. 100 (1996) 10121 - 10122

Engels B:
Ab initio calculations of ESR parameters in molecules with strong vibronic interaction
Acta Chemica Scandinavica 51 (1997) 199 - 210

Engemann C, Kohring G, Pantelouris A, Hormes J, Grimme S, Peyerimhoff S D, Clade J, Frick F, Jansen M:
Experimental and theoretical investigations of the X-ray absorption near edge spectra (XANES) of P 4 O 6 and P 4 O 6 X (X=O,S,Se)
Chem. Phys. 221 (1997) 189 - 198

Fang W H, Peric M, Peyerimhoff S D:
Ab initio study of the potential energy surfaces for the valence and Rydberg doublet electronic states of HNF
Chem. Phys. 223 (1997) 119 - 129

Fang W H, Peyerimhoff S D, Beck C, Flöthmann H, Schinke R, Suter H U, Huber J R:
Photodissociation dynamics of HNF. I. Ab initio calculation of global potential energy surfaces, vibrational energies and wave functions
J. Chem. Phys. 109 (1998) 7137 - 7146

Fang W H, Peyerimhoff S D:
Theoretical studies on mechanisms of the insertion of boron into methane and its consequent reactions
Mol. Phys. 93 (1998) 329 - 339

Fangström T, Engels B, Eriksson L A, Lunell S, Shiotani M:
Theoretical investigation of the structure and ring-puckering motion of the silacylobutane radical cation
J. Chem. Phys. 107 (1997) 297 - 306

Fleig T, Marian C M, Olsen J:
Spinor optimization for a relativistic spin-dependent CASSCF program
Theor. Chim. Acc. 97 (1997) 125 - 135

Fleig T, Marian C M:
Ab initio calculation of OMEGA-splittings and rovibronic states of the PtH and PtD molecules
J. Mol. Spectrosc. 178 (1996) 1 - 9

Fleig T, Marian C M:
Relativistic ab initio calculations on PdH and PdD: the rovibronic spectra and rotational splittings
J. Chem Phys. 108 (1998) 3517-3521

Frank I, Grimme S, Peyerimhoff S D:
Quantum chemical investigations of the thermal and photoinduced proton-transfer reactions of 2-(2',4'-dinitrobenzyl)-pyridine
J. Phys. Chem. 100 (1996) 16187 - 16194

Gaspard P, Burghardt I:
Emergence of classical periodic orbits and chaos in intramolecular and dissociation dynamics
in "Chemical Reactions and their Control on the Femtosecond Time Scale", XXth Solvay Conf. on Chem., Eds. P. Gaspard, I. Burghardt, I. Prigogine, and S. A Rice, Adv. Chem. Phys. CI (1997) 491 - 581

Gastreich M, Marian C M:
An ab initio prediction of the 15N-NMR chemical shift in a-boron nitride based on an analysis of connectivities
J. Comput. Chem. 19 (1998) 716 - 725

Geipel N J M, Heß B A:
Scalar-relativistic effects in solids in the framework of a Douglas-Kroll-transformed Dirac-Coulomb Hamiltonian
Chem. Phys. Letters 273 (1997) 62 - 70

Gemein B, Peyerimhoff S D:
Radiationless transitions between the first excited triplet state and the singlet ground state in ethylene: A theoretical study
J. Phys. Chem. 100 (1996) 19257 - 19267

Gleichmann M M, Dötz K H, Heß B A:
Intermediates and transition structures of the benzannulation of heteroatom-substituted chromium carbene complexes with ethyne: a density-functional study
J. Am. Chem. Soc. 118 (1996) 10551

Grimm-Bosbach T, Thümmel H T, Nesbet R K, Peyerimhoff S D:
Calculation of cross sections for rovibrational excitation of N 2 by electron impact
J. Phys. B: At. Mol. Opt. Phys. 29 (1996) L105 - L112

Grimme S, Peyerimhoff S D:
Theoretical study of the structures and racemization barriers of [n]helicenes (n=3-6,8)
Chem. Phys. 204 (1996) 411 - 417

Grimme S, Pischel I, Laufenberg S, Vögtle F:
Synthesis, structure and chiroptical properties of the first 4-Oxa[7]paracyclophane
Chirality 10 (1998) 147

Grimme S, Pischel I, Nieger M, Vögtle F:
X-ray and quantum chemical studies of strained phenanthrenes
J. Chem. Soc., Perkin Trans. 2 (1996) 2771

Grimme S, Sobanski A, Harren J, Vögtle F:
Struktur-chiroptic relations of planar chiral and helical molecules
Eur. J. Org. Chem. (1998) 1491

Grimme S, Woeller M, Peyerimhoff S D, Danovich D, Shaik S:
Theoretical study of the radiationless decay channels of triplet state norbornene
Chem. Phys. Letters 287 (1998) 601 - 607

Grimme S:
Density functional calculations with configuration interaction for the excited states of molecules
Chem. Phys. Letters 259 (1996) 128

Grimme S:
Theoretical bond and strain energies of molecules derived from properties of the charge density at bond critical points
J. Am. Chem. Soc. 118 (1996) 1529

Grimme S:
Bond and atomization energies of C60 and C70 fullerenes
J. Mol. Structure (Theochem) 398 (1997) 301

Grimme S:
Continuous symmetry measures for electronic wavefunctions
Chem. Phys. Lett., 297 (1998), 15.

Gruber D, Li X, Windholz L, Gleichmann M M, Heß B A, Vezmar U, Pichler G:
The NaHg 2 2 PI 3/2 -X 2 SIGMA 1/2 + system
J. Phys. chem. 100 (1996) 10062

Grüneich A, Heß B A:
Choosing GTO basis sets for periodic HF calculations
Theor. Chem. Acc. 100 (1998) 253

Habel M, Niederalt C, Grimme S, Nieger M, Vögtle F:
The first 1,10-diaza[2.2]metacyclophanes - strained medium membered heterocycles
Eur. J. Org. Chem. (1998) 1471

Hannemann A, Oligschleger C, Schön J C, Jansen M:
Relaxation of amorphous SiO 2 -networks
Conference Proceedings, Deutsche Gesellschaft für Kristallographie, Seitenroda

Hanrath M, Engels B:
New algorithms for an individually selecting MR-CI program
Chem. Phys. 225 (1997) 197 - 202

Hättig C, Heß B A:
TDMP2 calculation of dynamic multipole polarizabilities and dispersion coeffcients of the noble gases Ar, Kr, Xe and Rn
J. Phys. Chem. 100 (1996) 6243

Hättig C, Heß B A:
TDMP2 calculation of dynamic multipole polarizabilities and dispersion coefficients of the triplebonded molecules CO, N 2 , CN - and NO +
J. Chem. Phys. 105 (1996) 9948

Hättig C, Heß B A:
TDMP2 calculations of dynamic multipole polarizabilities and dispersioncoefficients for the halogen anions F - , Cl - , Br - and I -
J. Chem. Phys. 108 (1998) 3863

Hättig C, Jansen G, Heß B A, Angyan J:
Topologically partitioned dynamic polarizabilities using the theory of atoms in molecules
Can. J. Chem. 74 (1996) 976

Hättig C, Jansen G, Heß B A, Angyan J:
Intermolecular interaction energies by topologically partitioned electric properties. II. Dispersion energies in one-centre and multicentre multipole expansions
Mol. Phys. 91 (1997) 145 - 160

Heß B A, Marian C M, Wahlgren U, Gropen O:
A mean-field spin-orbit method applicable to correlated wavefunctions
Chem. Phys. Letters 251 (1996) 365 - 371

Heß B A:
Relativistic effects in heavy-element chemistry
Ber. Bunsenges. Phys. Chem. 101 (1997) 1 - 10

Heß B A:
Relativistic theory and applications
in ``The Encyclopedia of Computational Chemistry'', Schleyer, P. v. R.; Allinger, N. L., Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer III, H. F.; Schreiner, P. R. (Eds.); John Wiley & Sons: Chichester, 1998

Hohm U, Goebel D, Grimme S:
Experimental and theoretical study of the dipole polarizability of ferrocene Fe (C 5 H 5 ) 2
Chem. Phys. Letters 272 (1997) 328

Huber V, Asmis K R, Sergenton A C, Allan M, Grimme S:
Electron-energy-loss and DFT/SCI study of the singlet and triplet excited states and electron attachment energies of tetramethylsilane, hexamethyldisilane, tris-(trimetylsilyl)- silane and tetramethoxysilane
J. Phys. Chem. A, 102 (1998), 3524.

Issberner J, Böhme M, Grimme S, Nieger M, Paulus W, Vögtle F:
Poly(amine/imine) dendrimers bearing planar chiral terminal groups - synthesis and chiroptical properties
Tetrahedron: Asymmetry 7 (1996) 2223

Jansen G, Hättig C, Heß B A, Angyan J:
Intermolecular interaction energies by topologically partitioned electric properties. I. Electrostatic and induction energies in one-centre and multicentre multipole expansions
Mol. Phys. 88 (1996) 69

Kellö V, Sadlej A J, Heß B A:
Relativistic effects on electric properties of many-electron systems in spin-averaged Douglas-Kroll and Pauli approximations
J. Chem. Phys. 105 (1996) 1995

Kiupel B, Niederalt C, Nieger M, Grimme S, Vögtle F:
Geländerhelicale Moleküle
Angew. Chem., 110 (1998), 3206.

Kozub V I, Oligschleger C:
Fluctuators in disordered metallic point contacts: a simulation approach
J.Phys.: Cond. Matter 10, (1998) 8033-8047

Kunz C F, Burghardt I, Heß B A:
Ab initio relativistic all-electron calculation of the Ar-I 2 ground-state potential
J. Chem. Phys. 109 (1998) 359

Kunz C, Hättig C, Heß B A:
Ab initio study of the individual interaction energy components in the ground state of the mercury dimer
Mol. Phys. 89 (1996) 139

Lennartz C, Hildebrandt H, Engels B:
Photochemical reactions of silylene with ethene and silene
J. Phys. Chem. 101 (1997) 10053 - 10062

Malkina O L, Schimmelpfennig B, Kaupp M, Heß B A, Chandra P, Wahlgren U, Malkin V G:
Spin-Orbit Corrections to NMR Shielding Constants from Density Functional Theory. II. How Important are the Two-Electron Terms?
Chem. Phys. Lett. 296 (1998) 93

Marian C M, Peric M:
Ab initio calculation of the potential enrgy surface for the large-amplitude bending and symmetric stretching vibration in the electronic ground state of XeF 2
Z. Phys. D 36 (1996) 285 - 291

Marian C M, Wahlgren U:
A new mean-field and ECP-based spin-orbit approach. Applications to Pt and PtH
Chem. Phys. Lett. 251 (1996) 357 - 364

Marian C M:
Fine and hyperfine structure: spin properties of molecules
in: NATO ASI C500: Problem Solving in Computational Molecular Science: Molecules in Different Environments, Hrsg. S. Wilson und G.H.F. Diercksen, Kluwer, Dordrecht (1997), S. 291 - 351

Martini H, Marian C M, Peric M:
Theoretical investigation of fine-structure effects in the bending and symmetric stretching vibronic spectrum of FeH 2 and FeD 2
Mol.Phys. 95 (1998) 27-42

Martini H, Marian C M:
Fine-structure effects in the asymmetric stretching vibrational spectrum of FeH 2 and FeD 2
Mol.Phys. 94 (1998) 843-850

Mo Y, Peyerimhoff S D:
Theoretical analysis of electronic delocalization
J. Chem. Phys. 109 (1998) 1687 - 1697

Mühlhäuser M, Engels B, Ernzerhof M, Marian C M, Peyerimhoff S D:
Relative stability of the planar and butterfly-like structures of cyclic P 2 O 2
J. Phys. Chem. 100 (1996) 120 - 122

Mühlhäuser M, Gastreich M, Marian C M, Jüngermann H, Jansen M:
Structural properties of [(Trichlorosilyl)amino]dichloroborane
J. Phys. Chem. 100 (1996) 16551 - 16554

Nestmann B M:
Characterization of metastable anionic states within the R-matrix approach
J. Phys. B: At. Mol. Opt. Phys. 31 (1998) 3929-4

Nguyen M T, Sumathi R, Sengupta D, Peeters J:
Theoretical analysis of reactions related to the HNO 2 energy surface: OH + NO and H + NO 2
Chem. Phys. 230 (1998) 1

Parusel A B J, Köhler G, Grimme S:
Density functional study of excited charge transfer state formation in 4-(N,N-dimethylamino)benzonitrile
J. Phys. Chem. A 102 (1998) 6297

Parusel A B J, Nowak W, Grimme S, Köhler G:
A comparative theoretical study on charge transfer fluorescence probes: 6-propanoyl-2-(N,N-dimethylamino)naphthalene and derivatives
J. Phys. Chem. A 102 (1998) 7149

Peric M, Engels B, Hanrath M:
Ab initio study of the electronic spectrum of C 2 H 2 + . I. Vertical spectrumand angular potential curves
Chem. Phys. 238 (1998) 33 - 46

Peric M, Engels B:
Ab initio study of the electronic spectrum of C 2 H 2 + . II. Stretching potentialenergy surfaces for low-lying doublet electronic states
Chem. Phys. 238 (1998) 47 - 57

Peric M, Ostojic B, Engels B:
On a model for the Renner-Teller effect in tetra-atomic molecules
J. Chem. Phys. 105 (1996) 8569 - 8585

Peric M, Ostojic B, Engels B:
Ab initio study of the electronic spectrum of B 2 H 2 : I. Vertical Spectrum and trans- and cis-bending potential curves
J. Mol. Spectr. 182 (1997) 280 - 294

Peric M, Ostojic B, Engels B:
Ab initio study of the electronic spectrum of B 2 H 2 : II. Potential curves for torsional motion, symmetric B-H stretching and B-B separation
J. Mol. Spectr. 182 (1997) 295 - 308

Peric M, Ostojic B, Engels B:
Ab initio study of the electronic spectrum of C 2 H 2 + : Investigation of structure of spectra involving low-lying doublet electronic states
J. Chem. Phys. 109 (1998) 3086 - 3095

Peric M, Ostojic B, Schäfer B, Engels B:
Ab initio treatment of the Renner-Teller effect in tetra-atomic molecules undergoing large amplitude bending vibrations
Chem. Phys. 225 (1997) 63 - 76

Peric M, Radic-Peric J:
Ab initio investigation of the vibronic structure and the spin-orbit coupling in the X 2 Pi u state of C 2 D 2 +
Chem. Phys. Letters 290 (1998) 443 - 450

Pernpointner M, Schwerdtfeger P, Heß B A:
The nuclear quadrupole moment of 133 Cs - Accurate relativistic coupled-cluster calculations for CsF within the PCNQM model
J. Chem. Phys. 108 (1998) 6739

Peyerimhoff S D:
Application of computational methods to electronic spectra of molecules
Encyclopedia of Computational Chemistry, Ed. Paul von Ragué Schleyer, Wiley and Sons (1998)

Pischel I, Grimme S, Kotila S, Nieger M, Vögtle F:
A configurationally stable pyrrolohelicene: experimental and theoretical structure-chiroptic relationships
Tetrahedron: Asymmetry 7 (1996) 109

Polly R, Gruber D, Windholz L, Gleichmann M M, Heß B A:
Relativistic all-electron ab initio calculations of CsHg potential energy curves including spin-orbit effects
J. Chem. Phys. 109 (1998) 9463

Pulm F, Schramm J, Lagier H, Hormes J, Grimme S, Peyerimhoff S D:
Theoretical and experimental investigations of the electronic circular dichroism and absorption spectra of alkylsubstituted camphorderivatives
Chem. Phys. 224 (1997) 143 - 155

Rakowitz F, Casarrubios M, Seijo L, Marian C M:
Ab initio spin-free-state-shifted spin-orbit configuration interaction calculations on singly ionized iridium
J.Chem.Phys. 108 (1998) 7980-7987

Rakowitz F, Marian C M:
The fine-structure splitting of the thallium atomic ground state: LS- versus jj-coupling
Chem. Phys. Letters 257 (1996) 105 - 110

Rakowitz F, Marian C M:
An extrapolation scheme for spin-orbit configuration interaction energies applied to the ground and excited electronic states of thallium hydride
Chem. Phys. 225 (1997) 223 - 238

Reinhardt P, Causa M, Marian C M, Heß B A:
Adsorption of CO on TiO 2 (110) studied by means of a cluster model surrounded by multipoles obtained from slab calculations
Phys. Rev B 54 (1996) 14812 - 14821

Reinhardt P, Heß B A, Causa M:
Electronic and geometrical structure of bulk rutile studied with Hartree-Fock and density-functional methods
Int. J. Quantum Chem. 58 (1996) 297

Salhi-Benachenhou N, Engels B, Huang M B, Lunell S:
Theoretical study of the ethylene radical cation: geometry and hyperfine structure
Chem.Phys., 236 53-62 1998

Sarpal B K, Nestmann B M, Peyerimhoff S D:
Calculated integral and differential cross sections for electron scattering by ozone
J. Phys. B: At. Mol. Opt. Phys. 31 (1998) 1333 - 1347

Sarpal B K, Pfingst K, Nestmann B M, Peyerimhoff S D:
Study of electron scattering by N 2 O using the polyatomic R-matrix method
J. Phys. B: At. Mol. Opt. Phys. 29 (1996) 857 - 873

Schimmelpfennig B, Peyerimhoff S D:
Ab initio calculation of Auger spectra for carbon monoxide
Chem. Phys. Letters 253 (1996) 377 - 382

Schmidt C, Peric M, Mürtz P, Wienkoop M, Havenith M, UrbanW:
Faraday laser magnetic resonance spectroscopy of vibronically excited C 2 D
J. Mol. Spectrosc. 190 (1998) 112 - 124

Schmittel M, Steffen J P, Engels B, Lennartz C, Hanrath M:
Two novel thermal biradical cyclisatons in theory and experiment. New synthetic routes to 6H-indolo[2,3-b]quinolines and 2-aminoquinolines from enyne-carbodiimides
Angewandte Chemie, 110 2531-2533 1998; Angew.Chem.Int.Ed, 37 2371-2373 1998

Schmittel M, Steffen J.-P., Angel M A W, Engels B, Lennartz C, Hanrath M:
Two novel thermal biradical cyclisatons of synthetic importance in enyne-Ketenimines: Theory and experiment and synthetic potential
Ang. Chem. 110 (1998) 1633-1635; Ang. Chem. Int. Ed. 37 (1998) 1562 - 1564

Seth M, Schwerdtfeger P, Dolg M, Fagri K, Heß B A, Kaldor U:
Large relativistic effects in molecular properties of the hydride of superheavy element 111
Chem. Phys. Letters 250 (1996) 461

Sommerfeld T, Riss U V, Meyer H D, Cederbaum L S, Engels B, Suter H U:
Temporary Anions - Calculation of Energy and Lifetime by Absorbing Potentials: The N 2 - 2 Pi g Resonance
J. Phys. B: At. Mol. Opt. Phys. 31 4107-4122 1998

Srivatsava A, Arunan E, Manke II G, Setser D W, Sumathi R:
Unimolecular reaction dynamics of CH 2 FCOCl: Infrared Chemiluminescence and ab initio Study
J. Phys. Chem. 102A, (1998) 6406

Stein N, Hättig C, Heß B A:
Calculation of the total photoabsorption cross sections of Ar, Kr, N 2 and CO
Chem. Phys. 225 (1997) 309 - 317

Strömholm C, Danared H, Larson A, Larsson M, Marian C M, Rosen S, Schimmelpfennig B, Schneider I F, Semaniak J, Suzor-Weiner A, Wahlgren U, van der Zande W:
Imaging spectroscopy of recombination fragments of OH +
J. Phys. B 30 (1997) 4919 - 4933

Sukumar N, Peyerimhoff S D:
Nonadiabatic coupling of the 1 1 A' and 2 1 A' states of ozone in the vicinity of their conicalintersection and construction of diabatic states
Mol. Phys. 95 (1998) 61 - 70

Sumathi R, Engels B, Peyerimhoff:
A quantum chemical investigation of possible intermediates in the reaction of the amidogenand hydroperoxyl radicals
J. Chem. Phys. 105 (1996) 8117 - 8125

Sumathi R, Nguyen M T:
A Theoretical Study of the CH 2 N System: Reactions in both Lowest-Lying Doublet and Quartet States
J. Phys. Chem. 102 (1998) 8013

Sumathi R, Nguyen M T:
Theoretical Studies on the CH 3 CO + Cl Reaction: Hydrogen abstraction versus CO displacement
J. Phys. Chem. 102 (1998) 8150

Sumathi R, Nguyen M T:
Theoretical Study on Unimolecular Reactions of Acetyl Cyanide and Acetyl Isocyanide
J. Phys. Chem. 102 (1998) 412

Sumathi R, Peeters J, Nguyen M T:
Theoretical Studies on C 2 H+O 2 Reactions: Mechanism for HCO + CO, HCCO + O and HC + CO 2 Formations
Chem. Phys. Letts. 287 (1998) 109

Sumathi R, Peyerimhoff S D:
A quantum statistical analysis of the rate constant for the HO 2 + NH 2 reaction
Chem. Phys. Letters 263 (1996) 742 - 748

Sumathi R, Peyerimhoff S D:
An ab initio molecular orbital study of potential energy surface of the HO 2 + NO reaction
J. Chem. Phys. 107 (1997) 1872 - 1880

Sumathi R, Peyerimhoff S D:
Theoretical investigations on the reactions NH+HO 2 and NH 2 +O 2 : Electronic structure calculations and kinetic analysis
J. Chem. Phys. 108 (1998) 5510 - 5521

Sumathi R, Sengupta D, Nguyen M T:
A Theoretical Study of the H 2 +NO and Related Reactions of [H 2 NO] Isomers
J. Phys. Chem. 102 (1998) 3175

Suter H U, Engels B:
An ab initio determination of the magnetic hyperfine structure of C 2 in the four lowest triplet states
Chem. Phys. Letters 261 (1996) 644 - 650

Valentim A R S, Engels B, Peyerimhoff S D, Clade J, Jansen M:
Study of the P 4 O 7 , P 4 O 6 S and P 4 O 6 Se vibrational spectra
Inorg. Chem. 36 (1997) 2451 - 2457

Valentim A R S, Engels B, Peyerimhoff S D, Clade J, Jansen M:
A comparative study of the bonding character in the P 4 O n (n=6-10) series by means of avibrational analysis
J. Phys. Chem. A 102 (1998) 3690 - 3696

Valentim A R S, Engels B, Peyerimhoff S D, Clade J, Jansen M:
Study of the vibrational spectra of P 4 O n , n=6-10
J. Phys. Chem. A 102, 3690-3696, 1998

Valentim A R S, Engels B, Peyerimhoff S D, Tellenbach A, Strojek S, Jansen M:
Study of the geometrical structure and the vibrational spectra of P 4 O 8 , P 4 O 6 S 2 , and P 4 O 6 Se 2
Z. Anorg. Allg. Chem. 624 (1998) 642 - 649

Vetter R, Zülicke L, Koch A, van Dishoeck E F, Peyerimhoff S D:
Photodissociation of NH 2 . Two-dimensional potential energy surfaces for the dissociation into NH and H
J. Chem. Phys. 104 (1996) 5558 - 5571

Woeller M, Mühlhäuser M, Peyerimhoff S D, Grein F:
Chemisorption of ethylene on Si 5 + cluster ions. A theoretical study
Chem. Phys. Letters 288 (1998) 603 - 608


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