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Infrared intensities: cyclohexane. A molecular force field and dipole moment derivatives

✍ Scribed by Wiberg, Kenneth B.; Walters, Valerie A.; Dailey, William P.


Book ID
127126490
Publisher
American Chemical Society
Year
1985
Tongue
English
Weight
873 KB
Volume
107
Category
Article
ISSN
0002-7863

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SCF dipole moment derivatives, harmonic
✍ R.D. Amos πŸ“‚ Article πŸ“… 1985 πŸ› Elsevier Science 🌐 English βš– 382 KB

Analytical derivative techniques are used to obtain the dipole moment derivatives and harmonic frequencies of CzI-Iz and C2H4 usmg SCF wavefunctions and large b&s sets. The infrared intensities within the harmonic approximation are obtained. The multipole moments and polartiabililies are also calcul