ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Results are presented from Hartree-Fock-Slater (HFS) calculations on harmonic frequencies and force constants of H2O, H2S, NH3, PH3, CH4, SiH4, and C2H4. Both frequencies and force constants were calculated by a numerical (finite difference) differentiation of analytical energy gradients. It is shown by a comparison with experimental data and results from ab initio Hartree-Fock (HF) calculations that the HFS-method provides harmonic frequencies and force constants in at least as good agreement with experiment as the HF-scheme.
Additional Material:
4 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560340821
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