On some aspects of the first‐order centrifugal distortion constants in polyatomic molecules

Autor:	Achim Müller, N. Mohan, A.J.P. Alix
Rok vydání:	1973
Předmět:	Chemistry Quantum mechanics Polyatomic ion General Physics and Astronomy Thermodynamics Molecule Cyclic order Physical and Theoretical Chemistry First order Force field (chemistry)
Zdroj:	The Journal of Chemical Physics. 59:6112-6118
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.1679978
Popis:	A detailed study of the extremal properties and the signs of the first‐order centrifugal distortion constants is reported. It is shown unambignously that the signs of tαααα (α = x, y, or z) and tαβαβ (α and β in cyclic order correspond to x, y, or z) are always positive. Analysis of the force field corresponding to the extremal values of the centrifugal distortion constants is also reported. Mass effect on these constants in isotopically substituted molecules has been studied by using the first‐order perturbation theory. Some properties of certain matrices of θ and φ characterizing the centrifugal distorsion constants are also discussed. For many XYZ (C∞ν)‐type molecules, it was found that the experimental value of DJ lies in the neighborhood of the solution corresponding to the condition that θ22 and tαααα are maximum.
Databáze:	OpenAIRE
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