Gauge-dependent ket calculation of the magnetic properties of molecules. Part 2. Rovibronic corrections and temperature dependence of screening constants in H2 and CO

Abstract : A gauge-invariant procedure for the calculation of magnetic properties of molecules, including electronic correlation, is applied to the evaluation of rovibronic corrections affecting screening constants in diatomic molecules and inducing their temperature dependence. © 1988.
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Journal of Molecular Structure: THEOCHEM, Elsevier, 1988, 164 (1-2), pp.121-134. 〈10.1016/0166-1280(88)80010-1〉
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Soumis le : mercredi 4 octobre 2017 - 19:08:06
Dernière modification le : jeudi 11 janvier 2018 - 06:28:13

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J.P. Flament, H.P. Gervais, Michel Rérat. Gauge-dependent ket calculation of the magnetic properties of molecules. Part 2. Rovibronic corrections and temperature dependence of screening constants in H2 and CO. Journal of Molecular Structure: THEOCHEM, Elsevier, 1988, 164 (1-2), pp.121-134. 〈10.1016/0166-1280(88)80010-1〉. 〈hal-01610632〉

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