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The Use of Centrifugal Distortion Constants in Force Constant Calculations

J. L. Duncan ; Department of Chemistry, University of Aberdeen, Meston Walk, Aberdeen AB9 2UE, Great Britain

Puni tekst: engleski pdf 4.405 Kb

str. 463-472

preuzimanja: 516



The use of empirically determined ground state quartic distortion
constants of a molecule can be instrumental in defining certain constants in the harmonie molecular potential function. However, due to anharmonicity and vibrational averaging effects at the ground state level, it is of the utmost importance that the relative value of each constant is critically assessed before a physically representative set of force constants may be achieved. Five case studies are considered methyl fluoride, methyl chloride, formaidehyde, ketene and methylene chloride.

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