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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 | Source: | 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. | Document URI: | http://hdl.handle.net/1942/3940 | DOI: | 10.1016/0009-2614(91)80268-3 | ISI #: | A1991GX46000006 | Type: | Journal Contribution |
Appears in Collections: | Research publications |
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