AN INVESTIGATION OF THE DEPENDENCE OF SHANNON-INFORMATION ENTROPIES AND DISTANCE MEASURES ON MOLECULAR-GEOMETRY

The Shannon information entropies of H-2, C-2, HF, OH, CH, CN, HOOH, C 2H6, MeOH, CH3OCH3, CH3F, CH2O, CH3NH2, and C2H4F2 in both position an d momentum space were calculated from HF/6-31G/ wavefunctions. The re sults show that there were definite patterns between the information e ntropies, molecular geometric changes, and energies. The L(1), L(2), a nd I-d measures were compared as effective measures of distance and wi th energetic changes. The use of these concepts in describing chemical structure is discussed. (C) 1995 John Wiley & Sons, Inc.