The Accurate Evaluation of an Equilibrium Isotope Effect involving Diatomic Molecules
作者:
C.-L. Chen,
M. Wolfsberg,
期刊:
Isotopenpraxis Isotopes in Environmental and Health Studies
(Taylor Available online 1987)
卷期:
Volume 23,
issue 6
页码: 205-209
ISSN:0021-1915
年代: 1987
DOI:10.1080/10256018708623792
出版商: Taylor & Francis Group
关键词: deuterium;isotope effects;partition functions;statistical mechanics;thermodynamics
数据来源: Taylor
摘要:
The equilibrium constant for the gas phase isotopic exchange reaction D2+ 2 HCl ⇋ H2+ 2 DCl is evaluated by means of isotopic partition function ratios. A number of methods of calculation are explored. The preferred method here is the variational calculation of rotational-vibrational energy levels corresponding to appropriate potential curves, followed by the calculation of the partition functions by direct summation. In order to obtain agreement with experiment, it is necessary to introduce corrections to the Born-Oppenheimer approximation.
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