AbstractAbstract
[en] Using the ab initio LCAO-SCF-MO method and the 6-31G extended basis set, the CN radical and its possible dimers (NCCN, CNNC or CNCN) have been studied in terms of nuclear equilibrium geometries, normal modes of vibration, IR spectrum and thermodynamic properties. The results show that quantum chemical calculations enable these parameters to be obtained with adequate accuracy. Working properly, one can build a local potential energy surface on which to perform a harmonic vibrational analysis. Hence all the required information to apply the principles of statistical thermodynamical analysis is available. (orig.)
Original Title
Etude theorique des proprietes thermodynamiques du radical CN et de ses dimeres
Primary Subject
Source
Theochem v. 1(3).
Record Type
Journal Article
Journal
Journal of Molecular Structure; ISSN 0022-2860; ; v. 76(3); p. 259-276
Country of publication
Descriptors (DEI)
Descriptors (DEC)
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