Theory of Intermolecular Interaction | Zendy

Shigeyuki Aono | Zendy

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Theory of Intermolecular Interaction

Author(s) -

Shigeyuki Aono

Publication year - 2002

Publication title -

bulletin of the chemical society of japan

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.145

H-Index - 99

eISSN - 1348-0634

pISSN - 0009-2673

DOI - 10.1246/bcsj.75.65

Subject(s) - chemistry , intermolecular force , hamiltonian (control theory) , computational chemistry , intermolecular interaction , ethylene , eigenvalues and eigenvectors , molecule , perturbation (astronomy) , molecular physics , quantum mechanics , organic chemistry , physics , mathematical optimization , mathematics , catalysis

The method of orbital interaction describing the intermolecular interaction is reformulated in terms of Green’s function. The eigen-values and eigen-vectors for individual molecules obtained by block diagonalization of the original Hamiltonian, are sufficient to predict the next step of the reaction. The polarizabilities in the ordinary perturbation treatment is also effectively used. This procedure is further clarified by defining the effective coupling. The method is applied to a molecular compound between ethylene and H2

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