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Calculation of excited states of H2O and NH3 by the one-center expansion approximation

✍ Scribed by Yasuyo Hatano; Tsutomu Nomura; Kiyoshi Tanaka

Publisher
John Wiley and Sons
Year
1978
Tongue
English
Weight
549 KB
Volume
13
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The potential energy curves with respect to the bond angle are calculated for some excited and ionized states of the H~2~O and NH~3~ molecules by the use of the one‐center expansion SCF MO and the improved virtual orbital approximations. The calculated equilibrium bond angles and force constants of bending motion are in good agreement with the experimental results.

πŸ“œ SIMILAR VOLUMES

Calculation of the excited states of H2S
Calculation of the excited states of H2S, PH3, and SiH4 by the one-center expansion approximation
✍ Yasuyo Hatano πŸ“‚ Article πŸ“… 1978 πŸ› Elsevier Science 🌐 English βš– 300 KB

Excitation energies are calculated for the states arising from excitation of an outer-most valence electron of HzS, PH3 and S& by the use of the one-center expansion SCF MO and the improved virtual orbital approximations. The results are compared with experimental data.

The dissociation of NH3 and H2O in excit
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