Gauge-dependent ket calculations of dynamical polarizabilities of small molecules. Method and application to H2O

Abstract : A gauge-invariant ket function theory of magnetic properties, already presented in (ref. 1), is extended to time-dependent electric properties. The perturbed state, variationally determined as a linear combination of Slater's determinants associated with a time-dependent gauge transformation factor, allows the calculation of polarizabilities for different frequencies of the external field; it is applied to H2O including electron correlation in order to determine its electronic transitions. © 1988.
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Journal of Molecular Structure: THEOCHEM, Elsevier, 1988, 166 (C), pp.97-102. 〈10.1016/0166-1280(88)80419-6〉
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Dernière modification le : jeudi 11 janvier 2018 - 06:28:13

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G. Berthier, J.P. Flament, Michel Rérat. Gauge-dependent ket calculations of dynamical polarizabilities of small molecules. Method and application to H2O. Journal of Molecular Structure: THEOCHEM, Elsevier, 1988, 166 (C), pp.97-102. 〈10.1016/0166-1280(88)80419-6〉. 〈hal-01610631〉

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