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Vibrational smearing of deformation densities in diatomic molecules. An application of Hartree–Fock–Slater SCF calculations (1982)

Rozendaal, A. ; Ros, P.

[S.l.] : International Union of Crystallography (IUCr)

Acta crystallographica 38 (1982), S. 372-377

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ISSN: 1600-5724

Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001

Topics: Chemistry and Pharmacology , Geosciences , Physics

Notes: The smearing of the deformation density in the diatomics H2, CH, Bell, CO and N2, caused by internal vibration, is calculated using a large number of LCAO Hartree-Fock-Slater electronic wave- functions. Both the effect of anharmonicity and the thermal population of rotational and vibrational states at 300 K are considered. The main conclusion is that the effect of the smearing is very small for these molecules. Compared to the effect of the anharmonic zero-point vibration upon the charge deformation density, the influence of including higher states at 300 K is negligible.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1107/S056773948200076X

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