SCF-Xa-SW calculations of structure parameters, normal-stretching-vibration frequencies and ionization energies of the small molecules NZ, Oz. F2, CO, CH2 and NH3 have been performed using the atomic-sphere radii determined by a technique previously proposed on the basis of optimization of the viria
SCF-Xα-SW calculation on the molecule N2 using theoretical αta
✍ Scribed by T. J. Tseng; M. A. Whitehead
- Publisher
- John Wiley and Sons
- Year
- 1981
- Tongue
- English
- Weight
- 210 KB
- Volume
- 2
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
Abstract
The first calculation of a molecule, N~2~, by the SCF‐__X__α‐SW method using the theoretically derived parameter α~ta~ is reported.
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