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:
Ab initio calculations on the Hartree-Fock level are used to study the effects of cooperativity in ternary complexes and in infinite chains on the example of hydrogen fluoride. SCF energy partitioning demonstrates that polarization forces dominate three-body energies in these aggregates. The crystal orbital method is applied to investigate the structural differences between dimers and molecular crystals.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560190620
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