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:
Several configurations of the C2H4 · HF molecular complex were studied using the 4-31G basis set. The most stable configuration was found to be the π hydrogen bonded complex. For this structure the interaction energy was computed employing a double-zeta basis plus polarization functions. The changes in electronic properties of the components C2H4 and HF due to complex formation were discussed.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560220312
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