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Ability to predict molecular rotation‐vibration line shapes

 

作者: Sheldon Green,  

 

期刊: AIP Conference Proceedings  (AIP Available online 1995)
卷期: Volume 328, issue 1  

页码: 367-371

 

ISSN:0094-243X

 

年代: 1995

 

DOI:10.1063/1.47476

 

出版商: AIP

 

数据来源: AIP

 

摘要:

Within the ‘‘impact approximation,’’ calculation of line shapes requires accurate molecular scattering matrices which, in turn, requires solving for molecular collision dynamics on an accurate intermolecular potential energy surface. For some simple, but nontrival molecular systems the interaction potentials are now well determined fromab initioelectronic structure calculations and/or from analysis of spectra of the van der Waals complexes, and it is feasible to solve numerically the coupled channel scattering equations as well. In such cases predicted line widths and shifts are generally in satisfying accord with experiment. Recent results for line widths, line shifts, collisional transfer of intensity in overlapping lines, and Dicke narrowing are presented as examples of current capabilities.

 

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