SPECTRAL-LINE SHAPE-PARAMETERS FAR HF IN A BATH OF AR ARE ACCURATELY PREDICTED BY A POTENTIAL INFERRED FROM SPECTRA OF THE VAN-DER-WAALS DIMER

被引:61
作者
GREEN, S [1 ]
HUTSON, J [1 ]
机构
[1] UNIV DURHAM,DEPT CHEM,DURHAM DH1 3LE,ENGLAND
关键词
D O I
10.1063/1.466571
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
An interaction potential for Ar-HF, which was recently determined from extensive spectroscopic data. for the van der Waals dimer and which includes dependence on the HF vibrational state, has been used with accurate close-coupling molecular scattering calculations to predict line shape parameters for the pure rotational and the fundamental and first overtone vibrational bands of HF in a bath of Ar. Agreement with experiment is good; in fact, considering inconsistencies among the experimental values; the theoretical values may be the more reliable. This confirms the accuracy of the Ar-HF interaction potential, including the dependence on the HF vibrational level which is sensitively probed by the line shift cross sections.
引用
收藏
页码:891 / 898
页数:8
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