Charge transfer interaction in the effective fragment potential method | Zendy

Hui Li | Zendy; Mark S. Gordon | Zendy; Jan H. Jensen | Zendy

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Charge transfer interaction in the effective fragment potential method

Author(s) -

Hui Li,

Mark S. Gordon,

Jan H. Jensen

Publication year - 2006

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.2196884

Subject(s) - charge (physics) , intermolecular force , atomic orbital , transfer (computing) , computational chemistry , chemistry , perturbation theory (quantum mechanics) , atomic physics , perturbation (astronomy) , physics , molecular physics , molecule , quantum mechanics , electron , parallel computing , computer science

An approximate formula is derived and implemented in the general effective fragment potential (EFP2) method to model the intermolecular charge transfer interaction. This formula is based on second order intermolecular perturbation theory and utilizes canonical molecular orbitals and Fock matrices obtained with preparative self-consistent field calculations. It predicts charge transfer energies that are in reasonable agreement with the reduced variational space energy decomposition analysis. The formulas for the charge transfer gradients with respect to EFP translational and rotational displacements are also derived and implemented.

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