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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 46, 1982 - Issue 1
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Original Articles

Ab initio vibrational-rotational spectrum of potassium cyanide: KCN

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Pages 97-109 | Received 28 Sep 1981, Accepted 26 Jan 1982, Published online: 22 Aug 2006
 

Abstract

Dynamical calculations are performed on an ab initio potential energy surface for KCN. Approximate variational solutions of the vibrational Eckart hamiltonian are presented for several states. Fundamental vibrations are found to lie at 302·7 cm-1 and 119·7 cm-1. An effective rotational hamiltonian is solved for several vibrational states allowing vibrational assignments to be made to the observed rotational spectrum.

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