Construct · 1 fields · 1 citations

Kitaura-Morokuma energy decomposition analysis: a standalone construct

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Quantum chemistry

a scheme that splits an intermolecular interaction energy into electrostatic, exchange, polarization and charge-transfer parts within Hartree-Fock theory.

In quantum chemistry, Kitaura-Morokuma energy decomposition analysis refers to a scheme that splits an intermolecular interaction energy into electrostatic, exchange, polarization and charge-transfer parts within Hartree-Fock theory. This meaning comes from Kitaura (1976) in International Journal of Quantum Chemistry.[1]

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energy5 fields · 10 citationsjingle · one word, five constructs exchange4 fields · 7 citationsjingle · one word, four constructs interaction3 fields · 7 citationsjingle · one word, three constructs

References

Kitaura, K., & Morokuma, K. (1976). A new energy decomposition scheme for molecular interactions within the Hartree‐Fock approximation. International Journal of Quantum Chemistry, 10(2), 325-340. https://doi.org/10.1002/qua.560100211

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