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FORSCHUNGSBERICHT 1999-2001 | INDEX
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 Institut für Physikalische und Theoretische Chemie: Physikalische Chemie
 Pharmazeutisches Institut Haus Poppelsdorf
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Mathematisch-Naturwissenschaftliche Fakultät
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Allgemeine Angaben:
Wegelerstraße 12, 53115 Bonn
Telefon: 0228 / 73-2351
Fax: 0228 / 73-9064
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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