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 computational technique within the Extended Hückel frame-work for the calculation of the hydrogen-molecule interaction energy is described. The procedure is ten times faster than the usual diagonalization procedure.The algorithm consists of transforming the generalized secular equation to give a bordered-diagonal matrix secular equation, which is solved by means of an efficient bisection technique.As an example, two problems are discussed: (i) glycine intra-molecular proton transfer process; (ii) interaction of the molecular fragments CH and OH.An atomic SCF Gaussian basis set was used instead of the usual Slater type basis set.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560090609
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