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

J.P. Flament , H.P. Gervais , Michel Rérat (1)

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

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.

Domaines: Chimie théorique et/ou physique

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, 1988, 164 (1-2), pp.121-134. ⟨10.1016/0166-1280(88)80010-1⟩. ⟨hal-01610632⟩