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Use of the virial theorem to calculate the molecular force constants of diatomic hydrides

โœ Scribed by V. V. Rossikhin; V. P. Morozov; L. I. Bezzub

Book ID
112363398
Publisher
Springer
Year
1970
Tongue
English
Weight
285 KB
Volume
4
Category
Article
ISSN
0040-5760

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๐Ÿ“œ SIMILAR VOLUMES

Application of virial scaling to calcula
Application of virial scaling to calculation of diatomic forces and force constants
โœ J. Thorhallsson; D.P. Chong ๐Ÿ“‚ Article ๐Ÿ“… 1969 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 232 KB

The scaling procedure is applied to configuration-interaction wavefunctions of LiH at p = qR = 2.75, 3.00, and 3.25. The force curve calculated from the scaled wavefunctions leads to improved values for the equilibrium internuclear separation and force constants.