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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3940

Title: THE ROTATIONAL PARTITION-FUNCTION OF THE SYMMETRICAL TOP AND THE EFFECT OF K-DOUBLING THEREON
Authors: MARTIN, Jan
FRANCOIS, Jean-Pierre
GIJBELS, R
Issue Date: 1991
Publisher: ELSEVIER SCIENCE BV
Citation: CHEMICAL PHYSICS LETTERS, 187(4). p. 375-386
Abstract: McDowell's earlier derivation of the partition function for a nonrigid symmetric top has been extended with a fourth-order correction for centrifugal distortion and correction terms for K doubling. Comparison with direct numerical summation (including K-doubling effects) indicates that the inclusion of the fourth-order term is necessary to ensure high accuracy in the computed enthalpy function and heat capacity above 2000 K, as well as that the effect of K doubling is very small at practical temperatures. The only effect of any practical importance is that of d2 for molecules with fourfold symmetry: the present approximate expressions represent this effect quite well.
Notes: UNIV INSTELLING ANTWERP,DEPT CHEM,INST MAT SCI,B-2610 WILRIJK,BELGIUM.MARTIN, JML, LIMBURG STATE UNIV CTR,DEPT SBM,UNIV CAMPUS,B-3590 DIEPENBEEK,BELGIUM.
URI: http://hdl.handle.net/1942/3940
DOI: 10.1016/0009-2614(91)80268-3
ISI #: A1991GX46000006
ISSN: 0009-2614
Type: Journal Contribution
Appears in Collections: Research publications

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