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Anab initioLCAO-MO-SCF study of the electronic structure of phosphirane and thiirane

✍ Scribed by Ilyas Absar; Lawrence J. Schaad; John R. Wazer


Publisher
Springer
Year
1973
Tongue
English
Weight
628 KB
Volume
29
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES


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## Abstract The SCF potential surface of the ground state for NO~2~ was calculated by using program JAMOL 3. The McLean–Loew–Berkowitz CGTO's were used as basis functions. One of the two Nο£ΏO distance __R__ is fixed to 2.25 a.u. and the other one __r__ and the ONO angle ΞΈ are varied from 2.25 to 5.0

Ab initioLCAO-MO-SCF calculation of the
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## Abstract The electrostatic potential __V__(**r**) arising from the __ab initio__ LCAO‐MO‐SCF wave functions of chlorpromazine (CPZ) and promazine (PZ) has been calculated and discussed. In this approximation, the most probable sites of attack and reaction paths of electrophilic reagents are poin