Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. Theory (Unknown)
- New search for: PULAY, P.
- New search for: PULAY, P.
In:
Molecular Physics
;
100
, 1
;
57-62
;
2002
- Article (Journal) / Electronic Resource
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Title:Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. Theory
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Contributors:PULAY, P. ( author )
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Published in:Molecular Physics ; 100, 1 ; 57-62
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Publisher:
- New search for: Taylor & Francis Group
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Publication date:2002-01-10
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Size:6 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:Unknown
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Source:
Table of contents – Volume 100, Issue 1
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
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EditorialMILLS, IAN et al. | 2002
- 3
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CommentMCLAUCHLAN, K. A. et al. | 2002
- 5
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Determination of the relative signs of proton spin coupling constants by double irradiationFREEMAN, R. / WHIFFEN, D. H. et al. | 2002
- 11
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The symmetry groups of non-rigid moleculesLONGUET-HIGGINS, H. C. et al. | 2002
- 23
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A rigid sphere model for the melting of argonLONGUET-HIGGINS, H. C. / WIDOM, B. et al. | 2002
- 31
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Optical pumping in an organic crystal: quinoxaline in dureneDE GROOT, M. S. / HESSELMANN, I. A. M. / SCHMIDT, J. / VAN DER WAALS, J. H. et al. | 2002
- 47
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Simplification of the molecular vibration-rotation hamiltonianWATSON, JAMES K. G. et al. | 2002
- 57
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Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. TheoryPULAY, P. et al. | 2002
- 65
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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errorsBOYS, S. F. / BERNARDI, F. et al. | 2002
- 77
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The transcorrelated method for accurate correlation energies using gaussian-type functions: examples on He, H2, LiH and H2OHANDY, N. C. et al. | 2002
- 95
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NpT-ensemble Monte Carlo calculations for binary liquid mixturesMcDONALD, I. R. et al. | 2002
- 109
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Statistical theory of angular momentum polarization in chemical reactionsCASE, D. A. / HERSCHBACH, D. R. et al. | 2002
- 129
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The Ornstein-Zernike equation for a fluid in contact with a surfaceHENDERSON, DOUGLAS / ABRAHAM, FARID F. / BARKER, JOHN A. et al. | 2002
- 135
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Elucidation of cross relaxation in liquids by two-dimensional N.M.R. spectroscopyMACURA, S. / ERNST, R. R. et al. | 2002
- 151
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Anisotropic intermolecular forces. I. Rare gas—hydrogen chloride systemsHUTSON, JEREMY M. / HOWARD, BRIAN J. et al. | 2002
- 167
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The direct CI method. A detailed analysisSAUNDERS, V. R. / VAN LENTHES, J. H. et al. | 2002
- 191
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A molecular dynamics method for simulations in the canonical ensembleNOSÉ, SHɄICHI et al. | 2002
- 201
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The hard ellipsoid-of-revolution fluid I. Monte Carlo simulationsFRENKEL, D. / MULDER, B. M. et al. | 2002
- 221
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Distributed multipole analysis Methods and applicationsSTONE, A. J. / ALDERTON, M. et al. | 2002
- 237
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Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemblePANAGIOTOPOULOS, ATHANASSIOS Z. et al. | 2002
- ebi
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Editorial Board| 2002