Ab initio calculation of static and dynamic polarizabilities and hyperpolarizabilities of CO+ in its ground electronic state (X2Σ+) [POLARISABILITIES ET HYPERPOLARISABILITES STATIQUES ET DYNAMIQUES DE CO+ DANS SON ETAT FONDAMENTAL (X2Σ+) A PARTIR D'UN CALCUL AB-INITIO IC]

Didier Bégué (1) , M. Mérawa , Michel Rérat (1) , Claude Pouchan (1)

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

Static and frequency-dependent electric properties of CO+ in its electronic ground state (X2Σ+) were computed using a time-dependent gauge invariant (TDGI) method, accounting for a large part of the correlation effects in response properties. The results compared to experimental and theoretical static values are new for the hyperpolarizabilities and frequency-dependent electric properties.

Domaines: Chimie théorique et/ou physique

Didier Bégué, M. Mérawa, Michel Rérat, Claude Pouchan. Ab initio calculation of static and dynamic polarizabilities and hyperpolarizabilities of CO+ in its ground electronic state (X2Σ+) [POLARISABILITIES ET HYPERPOLARISABILITES STATIQUES ET DYNAMIQUES DE CO+ DANS SON ETAT FONDAMENTAL (X2Σ+) A PARTIR D'UN CALCUL AB-INITIO IC]. Journal de Chimie Physique et de Physico-Chimie Biologique, 1997, 94 (9), pp.1553-1567. ⟨hal-01598773⟩