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FORSCHUNGSBERICHT 1999-2001

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

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

Hauptamtliche Professoren:
Prof. Dr. Michael Dolg C3-Professur (seit 1.10.1999)
Prof. Dr. Sigrid D. Peyerimhoff Lehrstuhlinhaberin

Wissenschaftliches Personal:
Universitätsstellen
Dr. Xiaoyan Cao wiss. Mitarbeiterin
Priv.-Doz. Dr. Bernd Engels Hochschuldozent (bis 30. 04. 1999)
Priv.-Doz. Dr. Stefan Grimme Hochschuldozent (bis 2000)
Dr. Michael Hanrath wiss. Mitarbeiter
Priv.-Doz. Dr. Christel M. Marian GMD St. Augustin
Dr. Max Mühlhäuser wiss. Mitarbeiter
Dr. Bernd M. Nestmann wiss. Mitarbeiter
Dr. Christa Oligschleger wiss. Mitarbeiterin (bis 2000)

Drittmittelstellen
Atashi Basu Mukhopadhyay (DFG, SFB 408)
Dipl.-Phys. Thomas Beyer (DFG)
Dr. Vincent Brems (DFG)
Dr. Timo Fleig (DFG, SFB 334)
Dipl.-Chem. Jan Franz (DFG)
Dipl.-Chem. Marcus Gastreich (DFG, SFB 408)
Dipl.-Chem. Hans Hildebrandt (DFG)
Dipl.-Chem. Martin Kleinschmidt (SFB 408)
Dipl.-Chem. Christian Lennartz (DFG)
Dipl.-Chem. Christoph Niederalt (DFG, SFB 334)
Prof. Dr. Miljenko Peric (DAAD und DFG, SFB 334)
Dipl.-Chem. Manuel Piacenza (DFG)
Dipl.-Phys. Frank Rakowitz (DFG, SPP Relativistische Effekte)
Dipl.-Chem. Werner Reckien (GIF)
Dipl.-Chem. Silke Reinhardt (DFG, SFB 408)
Dipl.-Phys. Boris Schäfer (DFG, SFB 334)
Dipl.-Chem. Anna Regina Soares Valentim (DFG, SFB 334)
Dipl.-Phys. Nicola Stein (GIF)
Dipl.-Chem. Jörg Tatchen (SFB 408)
Dipl.-Chem. Mirko Waletzke (DFG)
Markus Woeller (GIF)

Stipendiaten
Jeng-Horng Sheu (NSC Taipeh)
Dr. Antonia Stoyanova (VW-Stiftung)

Forschungsschwerpunkte:
Modellierung anorganischer Festkörper
(Basu Mukhopadhyay, Dolg, Gastreich, Marian)

Ab initio-Berechnung von Übergangsmetallverbindungen einschließlich relativistischer Effekte
(Cao, Dolg)

Relativistische Pseudopotentiale
(Cao, Sheu)

Berechnung von Hyperfeinwechselwirkungen
(Engels)

Untersuchung von Reaktionen organischer Radikale
(Engels)

Chiralität
(Grimme)

Entwicklung von Dichtefunktionalmethoden mit Konfigurationswechselwirkung
(Grimme, Waletzke)

Entwicklung individuell selektierender MR-CI-Methoden
(Hanrath)

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

Untersuchung von Reaktionen in der Atmosphäre
(Mühlhäuser, Schnell)

Elektronen-Molekülstreuung in mehratomigen Systemen
(Nestmann, Brems, Beyer)

Elektronisch angeregte Zustände großer Moleküle
(Niederalt, Waletzke)

Theoretische Spektroskopie
(Peyerimhoff)

Cluster
(Peyerimhoff, Mühlhäuser)

Berechnung von Photoabsorptionsquerschnitten
(Stein)

Quantenchemische Berechnung molekularer Phosphorchalkogenide
(Valentim)

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

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

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

Bereitstellung der R-Matrix-Methode für Elektronenstreuung an mehratomigen Molekülen zur routinemäßigen Anwendung
(Nestmann, Peyerimhoff, DFG)

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

Elektronenstrukturrechnungen zur Untersuchung amorpher kohlenstoffhaltiger binärer Netzwerke CN und C3O2
(Dolg, DFG, SFB 408, Teilprojekt C6)

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

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

Geometrie-Optimierung elektronisch angeregter Zustände auf MR-CI-Niveau
(Franz, Peyerimhoff, DFG)

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

Quantenchemische Charakterisierung ausgewählter Silicium-Germanium- und Silicium-Kohlenstoff-Cluster
(Froudakis, Mavrantonakis, Mpourmpakis, Mühlhäuser, Peyerimhoff, Schnell, DAAD (PPP Griechenland, Ikyda-Programm))

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

Strukturgenerierung, Schwingungs- und Relaxationsdynamik von Keramiken und Gläsern
(Basu Mukhopadhyay, Dolg, Oligschleger, DFG, SFB 408, Teilproject C9)

Studies of elementary steps of radical reactions in atmospheric chemistry
(Froudakis, Hanrath, Hodoscek, Kosmas, Lesar, Miklavc, Mühlhäuser, Peyerimhoff, NATO)

Study of the formation of fragment negative ions in polyatomic molecules
(Beyer, Franz, Kumar S., Kumar S.V.K., Kumar Dora A., Nestmann, Peyerimhoff, DAAD (PPP Indien))

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

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

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)

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

Veröffentlichungen:

Abdurahman A, Albrecht M, Shukla A, Dolg M
Ab initio study of structural and cohesive properties of polymers. Polyiminoborane and polyaminoborane.
J. Chem. Phys. 110 (1999) 8819 - 8824

Abdurahman A, Shukla A, Dolg M
Ab initio treatment of electron correlations in polymers: lithium hydride chain and beryllium hydride polymer.
J. Chem. Phys. 112 (2000) 4801 - 4805

Abdurahman A, Shukla A, Dolg M
Correlated ground-state ab initio calculations of polymethinimine.
Chem. Phys. 257 (2000) 301 - 310

Abdurahman A, Shukla A, Dolg M
Ab initio many-body calculations on infinite carbon and boron-nitrogen chains.
Phys. Rev. B 65 (2001) 115106-1 - 115106-7

Adamovic I, Parac M, Hanrath M, Peric M
Ab initio study of the electronic spectrum of BeO
J. Serb. Chem. Soc. 64 (1999) 721 - 735

Ahlrichs R, Furche F, Grimme S
Comment on "Assessment of exchange correlation functionals" [A.J. Cohen, N.C. Handy, Chem. Phys. Letters 316 (2000) 160 - 166)]
Chem. Phys. Letters 325 (2000) 317 - 321

Beck J, Dolg M, Schlüter S
Bi4Te4(4+) --- Ein würfelförmiger, polykationischer Hauptgruppenelementcluster.
Angew. Chem. 113 (2001) 2347 - 2350; Angew. Chem. Int. Ed. 40 (2001) 2287 - 2290

Beer G, Niederalt C, Grimme S, Daub J
Redoxschalter mit chiroptischer Signalexpression basierend auf Binaphthyl-Bordipyrromethen Konjugaten
Angew. Chem. 112 (2000) 3385 - 3388, Angew. Chem. Int. Ed. 39 (2000) 3252 - 3255

Beyer T, Nestmann BM, Peyerimhoff SD
Study of electron polarization and correlation effects in resonant and background electron scattering off CF3Cl
Chem. Phys. 255 (2000) 1 - 14

Beyer T, Nestmann BM, Peyerimhoff SD
Geometry dependence of resonance background separation within the R-matrix approach in the e_ + CF3Cl system
J. Phys. B: At. Mol. Opt. Phys. 33 (2000) 4657 - 4672

Beyer T, Nestmann BM, Peyerimhoff SD
Resonant features of inelastic electron scattering off CF3Cl in the low-energy region
J. Phys. B: At. Mol. Opt. Phys. 34 (2001) 3703 - 3716

Bulliard Ch, Allan M, Wirtz G, Haselbach E, Zachariasse KA, Detzer N, Grimme S
An electron-energy-loss and DFT/SCI study of aminobenzonitrile derivatives
J. Phys. Chem. A 103 (1999) 7766

Busalla A, Blum K, Beyer T, Nestmann BM
Electron collision with oriented and aligned molecules - numerical results for carbon monoxide and cyclopropane
J. Phys. B 32 (1999) 791 - 814

Cao X, Dolg M
Valence basis sets for relativistic energy-consistent small-core lanthanide pseudopotentials.
J. Chem. Phys. 115 (2001) 7348 - 7355

Cao X, Liu W, Dolg M
Molecular structure of diatomic lanthanide compounds.
Science in China B 31 (2001) 481 - 486

Cao Z, Peyerimhoff SD
MRD-CI characterization of electronic spectra of isoelectronic species C6-, NC4N+, and CNC3N
J. Phys. Chem. A 105 (2001) 627 - 631

Cao Z, Peyerimhoff SD
Electronic spectra of linear isoelectronic species HC6H+, C6H, HC5N+
Phys. Chem. Chem. Phys. 3 (2001) 1403 - 1406

Cao Z, Peyerimhoff SD, Grein F, Zhang Q
Ab initio multireference configuration interaction study of the electronic spectra of carbon chain anions C-2n+1 (n=2-5)
J. Chem. Phys. 115 (2001) 2062 - 2068

Cao Z, Zhang Q, Peyerimhoff SD
Theoretical characterization of photoisomerization channels of dimethylpyridines on the singlet and triplet potential surfaces
Chem. Eur. Journal 7 (2001) 1927 - 1935

Dimitrova Y, Peyerimhoff SD
Ab initio study of structures of hydrogen-bonded nitric acid complexes
Chem. Phys. 254 (2000) 125 - 134

Dojo F, Hirsch A, Grimme S
The addition patterns of C60 trisadducts involving the positional relationships e and trans-n(n=2-4): isolation, properties and determination of the absolute configuration of tris(malonates) and tris[bis(oxazolines)]
Eur. J. Org. Chem. (1999) 3027

Dolg M
Effective core potentials.
in: Modern Methods and Algorithms of Quantum Chemistry, ed. J. Grotendorst, John Neumann Institute for Computing, NIC Series, Vol. 1, p. 479-508; Vol. 3, p. 507-540 (2000)

Dolg M
Trendbericht Theoretische Chemie 2000: Relativistische Quantenchemie.
Nachrichten aus Chemie, Technik und Laboratorium 49 (2001) 342 - 345

Dolg M
A combined pseudopotential and density functional studyof bis-eta^6-benzene d and f element complexes.
J. Chem. Inf. Comp. Sci. 41 (2001) 18 - 21

Dolg M, Liu W, Kalvoda S
Performance of relativistic density functional and ab initio pseudopotential approaches for systems with high spin multiplicities: Gadolinium diatomics GdX (X = H, N, O, F, P, S, Cl, Gd).
Int. J. Quant. Chem. 76 (2000) 359 - 370

Dolg M, Stoll H, Seth M, Schwerdtfeger P
On the performance of energy-consistent spin-orbit pseudopotentials: (111)H revisited.
Chem. Phys. Lett. 345 (2001) 490 - 496

Engels B, Valentim ARS, Peyerimhoff SD
About the chemistry of phosphorus suboxides
Angew. Chem. Int. Ed. 40 (2001) 378 - 381

Filatov M, Reckien W, Peyerimhoff SD, Shaik S
What are the reasons for the kinetic stability of a mixture of H2 and O2?
J. Phys. Chem. A 104 (2000) 12014 - 12020

Filatov M, Shaik S, Woeller M, Grimme S, Peyerimhoff SD
Locked alkenes with a short triplet state lifetime
Chem. Phys. Letters 316 (2000) 135 - 140

Flad H-J, Schautz F, Wang Y, Dolg M, Savin A
On the bonding of small group 12 clusters.
Eur. Phys. J. D 6 (1999) 243 - 254

Froudakis GE, Mühlhäuser M, Andriotis A, Menon M
Ground-state geometry of small Ni-C clusters
Phys. Rev. B 64 (2001) 2014XX(R)

Furche F, Ahlrichs R, Wachsmann C, Weber E, Sobanski A, Vögtle F, Grimme S
Circular dichroism of helicenes investigated by time-dependent density functional theory
J. Am. Chem. Soc. 122 (2000) 1717 - 1724

Gastreich M, Gale J, Marian CM
Empirical potential for borosilazane ceramics
Physics of Glasses: Structure and Dynamics, ed. P. Jund and R. Jullien, Am. Inst. Phys., New York (1999) pp. 237 - 242

Gastreich M, Marian CM, Jüngermann H, Jansen M
Molecular precursors to ceramics II: [(Trichlorosilyl)dichloroboryl]ethane: synthesis and characterization by means of experiment and theory
Eur. J. Inorg. Chem. (1999) 75 - 81

Grein F, Franz J, Hanrath M, Peyerimhoff SD
Theoretical studies on the electronic spectra of cyclic C6, in D3h and D6h symmetries
Chem. Phys. 236 (2001) 55 - 60

Grimme S
Wie chiral ist ein Molekül?
Chemie in unserer Zeit 33 (1999) 370

Grimme S, Mennicke W, Vögtle F, Nieger M
Experimental and theoretical studies of a chiral azulenophane: synthesis, structure and circular dichroism spectra of 14,17-dimethyl-[2](1,3)azuleno[2]paracyclophane
J. Chem. Soc., Perkin Transactions 2 (1999) 521

Grimme S, Peyerimhoff SD
Theoretical study of circular dichroism spectra in the vacuum ultraviolet
contribution to the volume on "The Role of Rydberg States in Spectroscopy and Photochemistry. Low and High Rydberg States" (ed. C. Sándorfy) of the book series "Understanding Chemical Reactivity" (ed. P. G. Mezey) Vol. 20 (1999), p. 93 - 119, Kluwer Academic Publishers

Grimme S, Peyerimhoff SD, Bouas-Laurent H, Desvergne J-P, Becker H-D, Sarge SM, Dreeskamp H
Calorimetric and quantum chemical studies of some photodimers of anthracenes
Phys. Chem. Chem. Phys. 1 (1999) 2457 - 2462

Grimme S, Waletzke M
A combination of Kohn-Sham density functional theory and multi-reference configuration interaction methods
J. Chem. Phys. 111 (1999) 5645

Grimme S, Waletzke M
Multi-reference Moeller-Plesset theory: computational strategies for large molecules
Phys. Chem. Chem. Phys. 2 (2000) 2075 - 2081

Grutter M, Wyss M, Riaplov E, Maier JP, Peyerimhoff SD, Hanrath M
Electronic absorption spectra of linear C6, C8 and cyclic C10, C12 in neon matrices
J. Chem. Phys. 111 (1999) 7397 - 7401

Hanrath M, Peyerimhoff SD
The electronic spectrum of C5
Chem. Phys. Letters 337 (2001) 368 - 374

Hanrath M, Peyerimhoff SD, Grein F
Theoretical studies on the electronic spectrum of linear C6
Chem. Phys. 249 (1999) 121 - 128

Hartke B, Flad H-J, Dolg M
Structures of mercury clusters in a quantum-empirical hybrid model.
Phys. Chem. Chem. Phys. 3 (2001) 5121 - 5129

Harvey JN, Grimme S, Woeller M, Peyerimhoff SD, Danovich D, Shaik S
Computational prediction of the ISC rate for triplet norbornene
Chem. Phys. Letters 322 (2000) 358 - 362

Hildebrandt H, Engels B
On the mechanism of the disproportionation of chlorinated silanes under the influence of Lewis bases
Z. Anorg. Allg. Chem. 626 (2000) 400 - 407

Hong, G, Schautz F, Dolg M
Ab initio study of metal-ring bonding in the bis-eta^6-benzene lanthanide and actinide complexes M(C6H6)2 (M = La, Ce, Nd, Gd, Lu, Th, U).
J. Am. Chem. Soc. 121 (1999) 1502 - 1512

Hong G, Dolg M, Li L
A comparison of scalar-relativistic ZORA and DKH density functional schemes: monohydrides, monoxides and monofluorides of La, Lu, Ac and Lr.
Chem. Phys. Lett. 334 (2001) 396 - 402

Hong G, Li L, Dolg M
Scalar-relativistic density functional and ab initio pseudopotential study of zerovalent d and f metal bis-eta^6-benzene sandwich complexes M(C6H6)2 (M = Sc, Ti, Y, Zr, La, Lu, Hf, Th, U).
Int. J. Quant. Chem. 80 (2000) 201 - 209

Kalvoda S, Paulus B, Dolg M, Stoll H, Werner H-J
Electron correlation effects on structural and cohesive properties of closo-hydroborate dianions (BH)n(2-) (n=5-12) and (BH)4.
Phys. Chem. Chem. Phys. 3 (2001) 514 - 522

Korolkov MV, Weitzel K-M, Peyerimhoff SD
Spin-orbit induced predissociation dynamics of HCl+ and HBr+ ions: temporal and spectral representations
Int. J. Mass. Spectrometry 201 (2000) 109 - 120

Krebs AW, Thölke B, Pforr K-I, König WA, Scharwächter K, Grimme S, Vögtle F, Sobanski A, Schramm J, Hormes J
Synthesis of enantiomerically pure (E)-1,1,3,3,6,6-hexamethyl-1-sila-4-cycloheptene and its absolute configuration
Tetrahedron Asymmetry 11 (1999) 3483

Krmar M, Peric M
Interplay between vibronic and spin-orbit couplings in triplet PI states of triatomic molecules using as an example the A triplet PI u electronic state of NCN
J. Serb. Chem. Soc. 66 (2001) 613 - 630

Liu W, Franke R, Dolg M
Relativistic ab initio and density functional theory calculationson the mercury flourides: Is HgF4 thermodynamically stable ?
Chem. Phys. Lett. 302 (1999) 231 - 239

Marx D, Engels B, Bühl M, Saalfrank P
Trendberichte in Theoretischer Chemie 1998
Nachr. Chem. Tech. Lab. 47 (1999) 186 - 194

Metz B, Schweizer M, Stoll H, Dolg M, Liu W
A small-core multiconfiguration Dirac-Hartree-Fock-adjusted pseudopotential for Tl. Application to TlX ( X = F, Cl, Br, I ).
Theor. Chem. Acc. 104 (2000) 22 - 28

Metz B, Stoll H, Dolg M
Small-core multiconfiguration Dirac-Hartree-Fock-adjusted pseudopotentials for post-d main group elements: Application to PbH and PbO.
J. Chem. Phys. 11 (2000) 2563 - 2569

Mo Y, Gao J, Peyerimhoff SD
Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach
J. Chem. Phys. 112 (2000) 5530 - 5538

Mühlhäuser M, Froudakis GE, Hanrath M, Peyerimhoff SD
The electronic spectrum of linear and rhombic C4
Chem. Phys. Letters 324 (2000) 195 - 200

Mühlhäuser M, Froudakis GE, Peyerimhoff SD
MRD-CI study of the electronic spectrum of linear C9
Chem. Phys. Letters 336 (2001) 171 - 176

Mühlhäuser M, Froudakis GE, Peyerimhoff SD
The electronic spectrum of C11 in its linear and cyclic conformation
Phys. Chem. Chem. Phys. 3 (2001) 3913 - 3916

Muhlpfordt A, Schanz R, Ernsting N, Farztdinov V, Grimme S
Coumarin 153 in the gas phase: optical spectra and quantum chemical calculations
Phys. Chem. Chem. Phys. 14 (1999) 3209 - 3218

Niederalt C, Grimme S, Peyerimhoff SD, Sobanski A, Vögtle F, Lutz M, Spek AL, van Eis MJ, de Wolf WH, Bickelhaupt F
Chiroptical properties of 12,15-Dichloro[3.0]orthometacyclophane-correlations between molecular structure and circular dichroism spectra of a biphenylophane
Tetrahedron: Asymmetry 10 (1999) 2153 - 2164

Oligschleger C
Dynamics of SiO2 glasses
Phys. Rev. B 60 (1999) 3182

Oligschleger C, Blossy R
Wetting under gravity
J. Colloid and Interface Science 209 (1999) 442

Oligschleger C, Gaukel C, Schober HR
Relaxations in glasses
J. Non-Cryst. Solids 250 - 252 (1999) 660

Oligschleger C, Schober HR
Collective jumps in a soft-sphere glass
Phys. Rev. B 59 (1999) 811

Oligschleger C, Schober HR
Molecular dynamics simulations of glasses
J. Non-Cryst. Solids 250 - 252 (1999) 651

Oligschleger C, Schön JC
Simulation of thermal conductivity and heat transport in solids
Phys. Rev. B 59 (1999) 4125

Parusel ABJ, Grimme S
A theoretical study of the excited states of chlorophyll a and pheophytin a
J. Phys. Chem. B 104 (2000) 5395 - 5398

Peric M
Perturbative and variational handling of the Renner-Teller effect in DELTA electronic states of triatomic molecules
Chem. Phys. Letters 301 (1999) 73 - 80

Peric M, Hachney M, Grein F
Ab initio study of the role of vibronic coupling in the UV valence/Rydberg spectrum of formaldehyde - Handling of vibronic interaction between three electronic states
J. Chem. Phys. 113 (2000) 9011 - 9021

Peric M, Krmar M, Radic-Peric J, Hanrath M
Ab initio investigation of the ... pi doublet g (X triplet SIGMA g -, 1 singlet DELTA g, 1 singlet SIGMA g +) electronic states of NCN. Study of the Renner-Teller effect in the 1 singlet DELTA g state
J. Mol. Spec. 204 (2000) 226 - 234

Peric M, Krmar M, Radic-Peric J, Stevanovic Lj
Ab initio investigation of the Renner-Teller effect in the A triplet PI u electronic state of NCN
J. Mol. Spectrosc. 208 (2001) 271 - 280

Peric M, Marian CM, Engels B
Theoretical investigation of the Renner-Teller effect in delta electronic states of tetra-atomic molecules. 1. Variational calculation of the vibronic structure in the 1 singlet delta g state of B2H2
Mol. Phys. 97 (1999) 731

Peric M, Marian CM, Peyerimhoff SD
Ab initio study of the vibronic spectrum in the X doublet PI electronic state of HCCS
J. Chem. Phys. 114 (2001) 6086 - 6099

Peric M, Ostojic B
Theoretical investigation of the Renner-Teller effect in DELTA electronic states of tetra-atomic molecules. II. Perturbative calculation of the vibronic spectrum in the 1 singlet DELTA g states of B2H2 from the linear molecule standpoint
Mol. Phys. 97 (1999) 743 - 751

Peric M, Ostojic B, Radic-Peric M
Ab initio investigation of the Renner-Teller effect in the ground electronic state of HCCD
J. Chem. Phys. 110 (1999) 4783 - 4787

Peric M, Peyerimhoff SD
Rydberg and Valence states in the tetra-atomic molecules B2H2, C2H2 and C2H2+
contribution to the volume on "The Role of Rydberg States in Spectroscopy and Photochemistry. Low and High Rydberg States" (ed. C. Sándorfy) of the book series "Understanding Chemical Reactivity"(ed. P. G. Mezey) Vol. 20 (1999), p. 137 - 178, Kluwer Academic Publishers

Rakowitz F, Marian CM, Seijo L
Spin-free relativistic no-pair ab initio core model potentials and valence basis sets for the transition metal elements Sc to Hg. Part II
J. Chem. Phys. 111 (1999) 10436 - 10443

Rakowitz F, Marian CM, Seijo L, Wahlgren U
Spin-free relativistic no-pair ab initio core model potentials and valence basis sets for the transition metal elements Sc to Hg. Part I
J. Chem. Phys. 110 (1999) 3678 - 3686

Schäfer B, Peric M, Engels B
Ab initio investigations of the vibronic spectra involving the two lowest-lying electronic states of HCCO
J. Chem. Phys. 110 (1999) 7802 - 7810

Schäfer-Bung B, Engels B, Taylor TR, Neumark DM, Botschwina P, Peric M
Measurement and theoretical simulation of the HCCO- anion photoelectron spectrum
J. Chem. Phys. 115 (2001) 1777 - 1788

Schnell M, Mühlhäuser M, Froudakis GE, Peyerimhoff SD
Ab initio CCSD(T) and MRD-CI study of excited states and the electronic spectrum of linear C5+
Chem. Phys. Letters 340 (2001) 559 - 564

Schnell M, Mühlhäuser M, Peyerimhoff SD
Ab initio MRD-CI study of excited states of chloromethanol ClCH2OH and photofragmentation along C-O and C-Cl cleavage
Chem. Phys. Letters 344 (2001) 519 - 526

Sengupta D, Sumathi R, Peyerimhoff SD
Unimolecular decomposition of the isomers of [HNO2]+ and [HNO2]- systems: A DFT study
Chem. Phys. 248 (1999) 147 - 159

Shukla A, Dolg M, Fulde P, Stoll H
Wavefunction-based correlated ab initio calculations on crystalline solids.
Phys. Rev. B 60 (1999) 5211 - 5216

Sumathi R, Peyerimhoff SD
Density functional studies on HO+BrO and HO2+Br reactions
Phys. Chem. Chem. Phys. 1 (1999) 3973 - 3979

Sumathi R, Peyerimhoff SD
Density functional characterization of [HClO2] potential energy surface
J. Phys. Chem. A 103 (1999) 7515 - 7521

Sumathi R, Peyerimhoff SD
Pathways for HCl formation in HO + ClO reaction
Phys. Chem. Chem. Phys. 1 (1999) 5429 - 5432

Sumathi R, Peyerimhoff SD, Sengupta D
Rearrangement and fragmentation processes on the potential energy surfaces of the (CHnS)+ (n=1-4) systems
J. Phys. Chem. A 103 (1999) 772 - 778

Tatchen J, Marian CM
On the performance of approximate spin-orbit Hamiltonians in light conjugated molecules: The fine-structure splitting of HC6H+, NC5H+, and NC4N+
Chem. Phys. Letters 313 (1999) 351 - 357

Valentim ARS, Engels B, Peyerimhoff SD
Investigations of the chemical bonding in the P4O6Sm (m=0-4) series by combination of experimental and theoretical vibrational analysis
J. Phys. Chem. A 103 (1999) 6214 - 6219

Wang Y, Dolg M
Theoretical confirmation of the stereoselectivity in the reverseBrook rearrangement.
Tetrahedron 55 (1999) 12751 - 12756.

Wang Y, Dolg M, Bian W, Deng C
Ab initio study of the reaction mechanism of CH3(+) and CH3(-) with CH2=CNa(OH).
J. Phys. Chem. 103 (1999) 3472 - 3480

Wang Y, Flad H-J, Dolg M
A realistic hybrid model for correlation effects in mercury clusters.
Phys. Rev. B 61 (2000) 2362 - 2370

Wang Y, Flad H-J, Dolg M
Structural changes induced by an excess electron in small mercury clusters.
Int. J. Mass Spectrom. 201 (2000) 197 - 204

Wang Y, Flad H-J, Dolg M
Ab initio study of structure and bonding of strontium clusters.
J. Phys. Chem. 104 (2000) 5558 - 5567

Wang Y, Schautz F, Flad H-J, Dolg M
On the importance of 5d orbitals for covalent bonding in ytterbium clusters.
J. Phys. Chem. 103 (1999) 5091 - 5098

Woeller M, Grimme S, Peyerimhoff SD, Danovich D, Filatov M, Shaik S
A theoretical study of the radiationless decay mechanism of cyclic alkenes in the lowest triplet state
J. Phys. Chem. A 104 (2000) 5366 - 5373

Wörsdörfer U, Vögtle F, Nieger M, Waletzke M, Grimme S, Glorius F, Pfaltz A
A new planar chiral bipyridine ligand
Synthesis (1999) 597

Zdetsis A, Engels B, Hanrath M, Peyerimhoff SD
The structure of C6Si
Chem. Phys. Letters 302 (1999) 288 - 294


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