Electrostatic molecular potentials: Mulliken approximation | Zendy

Carbó Ramón | Zendy; Martin Miguel | Zendy

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Electrostatic molecular potentials: Mulliken approximation

Author(s) -

Carbó Ramón,

Martin Miguel

Publication year - 1975

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560090202

Subject(s) - mulliken population analysis , linear combination of atomic orbitals , ab initio , computational chemistry , ab initio quantum chemistry methods , electrostatics , chemistry , atomic physics , statistical physics , physics , molecular physics , quantum mechanics , molecule , density functional theory , basis set

The electrostatic potential is calculated, in the LCAO framework, through Mulliken's approximation. An extremely simplified form of the potential expression is obtained, with a degree of accuracy comparable to a full ab initio treatment. Other related possible simplifications are also discussed.

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