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Ab initio molecular fragment calculations with pseudopotentials. Some fragments containing nitrogen and oxygen

✍ Scribed by R. Gáspár Jr.; R. Gáspár

Publisher
John Wiley and Sons
Year
1981
Tongue
English
Weight
145 KB
Volume
19
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Parameters for the OH (sp^2^) and NH~3~ (planar, sp^2^) pseudopotential–FSGO molecular fragments have been established in this paper. Calculations for the molecules of formic acid, formaldehyde, and formamide show good agreement with experiment.

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