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:
A new method for the calculation of electrostatic isopotential maps, based on completely transferable bond orbitals, is proposed. According to the simple form of the potential term the amount of computational work is proportional to the first power of the number of valence electrons. Slater-type atomic orbitals are used to construct the bond orbitals, thus all integrals can be calculated explicitly. The subtilisin charge-relay system is studied as an example. It is found, in agreement with the results of Beppu and Yomosa, that the two protons transfer in a stepwise manner.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560160208
