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Ab initio molecular calculations with pseudopotentials: Calculations of double-zeta quality on ethylene, acetylene, and water

✍ Scribed by R. Gáspár Jr.; R. Gáspár

Publisher
John Wiley and Sons
Year
1982
Tongue
English
Weight
266 KB
Volume
22
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Calculations with pseudopotentials of double‐zeta quality have been performed on ethylene, acetylene, and water molecules. A description of the carbon–carbon double and triple bonds is presented in the framework of the pseudo‐FSGO method. A possible model of the oxygen lone pairs has been established and its functioning has been proved by calculations on the water molecule.

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