All-electron molecular Dirac–Hartree–Fock calculations: The group IV tetrahydrides CH4, SiH4, GeH4, SnH4, and PbH4

• Kenneth G. Dyall

  Eloret Institute, Palo Alto, California 94303

• Peter R. Taylor

  Eloret Institute, Palo Alto, California 94303

• Knut Faegri

  Department of Chemistry, University of Oslo, P.O. Box 1033, Blindern, N-0315 Oslo 3, Norway

• Harry Partridge

  NASA Ames Research Center, MS RTC 230-3, Moffett Field, California 94035-1000

抄録

We describe a basis-set-expansion Dirac–Hartree–Fock program for molecules. Bond lengths and harmonic frequencies are presented for the ground states of the group IV tetrahydrides CH4, SiH4, GeH4, SnH4, and PbH4. The results are compared with relativistic effective core potential (RECP) calculations, first-order perturbation theory (PT) calculations and with experimental data. The bond lengths are well predicted by first-order perturbation theory for all molecules, but none of the sets of RECPs considered provides a consistent prediction. Perturbation theory overestimates the relativistic correction to the harmonic frequencies; the RECP calculations underestimate the correction.

収録刊行物

• The Journal of Chemical Physics

  The Journal of Chemical Physics 95 (4), 2583-2594, 1991-08-15

  AIP Publishing

キーワード

• Physical and Theoretical Chemistry
• General Physics and Astronomy

詳細情報

• CRID: 1360011146233380992
• NII論文ID: 80006056560
• DOI: 10.1063/1.460911
• ISSN: 10897690
• ISSN: 00219606
• Web Site: https://pubs.aip.org/aip/jcp/article-pdf/95/4/2583/18994725/2583_1_online.pdf
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