ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The state-of-the-art in non-empirical calculations of potential energy surfaces for small molecules is discussed, as is the present position with respect to the analytic fitting of such surfaces. The results of some nonempirical vibration-rotation calculations performed on such analytic surfaces are presented and compared with experimental results. An attempt is made to assess the extent to which present methods of electronic structure calculation and present analytic fitting methods are adequate to produce surfaces for the interpretation of high-resolution spectral data.
Additional Material:
3 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560300744
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