Document Server@UHasselt >
Research publications >
Please use this identifier to cite or link to this item:
|Title: ||THE ROTATIONAL PARTITION-FUNCTION OF THE SYMMETRICAL TOP AND THE EFFECT OF K-DOUBLING THEREON|
|Authors: ||MARTIN, Jan|
|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.|
|ISI #: ||A1991GX46000006|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
Files in This Item:
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.