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Polarization effects in generalized molecular interaction potential: New Hamiltonian for reactivity studies and mixed QM/MM calculations

✍ Scribed by Luque, F. Javier; Orozco, Modesto

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 352 KB
Volume: 19
Category: Article
ISSN: 0192-8651
DOI: 10.1002/(sici)1096-987x(199806)19:8<866::aid-jcc6>3.0.co;2-n

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✦ Synopsis

A strategy to introduce multipole-induced polarization effects into quantum mechanical particles is presented. The strategy takes advantage of perturbation theory, and allows one to introduce polarization effects into the Ž . generalized molecular interaction potential GMIP previously defined by our group. The resulting parameter provides a complete and accurate picture of molecular interactions at a reduced computational cost. It is suggested that this Ž . polarized potential GMIPp can be used as an effective Hamiltonian for mixed QMrMM calculations.