ISSN:
1432-2234
Keywords:
Potential energy calculations
;
Acetone
;
Dimethylamine
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract In the present work, the problem of the determination of the potential energy surface of double rotor molecules is examined in the case of acetone and dimethylamine. From the symmetry adapted functional form for the potential of acetone that of dimethylamine is deduced and the minimum number of conformations to be calculated is derived in order to have a reliable surface (minimal expansion). The potential energy functions for acetone and dimethylamine are then determined using different standard procedures. Special emphasis is put on the electronic correlation effects in the calculation. It is found that these effects significantly improve the potential energy function.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00550324
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