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 Shannon information entropies of H2, C2, HF, OH, CH, CN, HOOH, C2H6, MeOH, CH3OCH3, CH3F, CH2O, CH3NH2, and C2H4F2 in both position and momentum space were calculated from HF/6-31G* wavefunctions. The results show that there were definite patterns between the information entropies, molecular geometric changes, and energies. The L1, L2, and 1d, measures were compared as effective measures of distance and with energetic changes. The use of these concepts in describing chemical structure is discussed. © 1995 John Wiley & Sons, Inc.
Additional Material:
7 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560560811
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