Distributed polarizabilities using the t
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János G. Ángyán; Georg Jansen; Michel Loss; Christof Hättig; Bernd A. Heß
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Article
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1994
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Elsevier Science
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English
⚖ 599 KB
Distributed atom-atom multipolar polarizabilities have been calculated at the coupled perturbed Hartree-Fock (CPHF) level, using Bader's topological theory to partition the molecular charge density into atomic domains. The proposed scheme applies without difficulty to molecules of arbitrary shape an