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Vibrational force constant and electron relaxation in H2 and Li2

Chandra, AK and Sundar, R (1972) Vibrational force constant and electron relaxation in H2 and Li2. In: Chemical Physics Letters, 14 (5). pp. 577-582.

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Official URL: http://dx.doi.org/10.1016/0009-2614(72)87211-7


The force constants of H2 and Li2 are evaluated employing their extended Hartree-Fock wavefunctions by a polynomial fit of their force curves. It is suggested that, based on incomplete multiconfiguration Hartree-Fock wavefunctions, force constants calculated from the energy derivatives are numerically more accurate than those obtained from the derivatives of the Hellmann-Feynman forces. It is observed that electrons relax during the nuclear vibrations in such a fashion as to facilitate the nuclear motions.

Item Type: Journal Article
Publication: Chemical Physics Letters
Publisher: Elsevier Science
Additional Information: Copyright of this article belongs to Elsevier Science.
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 13 Jul 2010 05:29
Last Modified: 19 Sep 2010 06:10
URI: http://eprints.iisc.ac.in/id/eprint/29155

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