On the influence of rare gas atom–chlorine ion potentials on the ground state Rg–Cl2 interactions

Autor:	Fedor Y. Naumkin, F. R. W. McCourt
Rok vydání:	1998
Předmět:	Chemistry Ab initio General Physics and Astronomy Ionic bonding Linear molecular geometry Diatomic molecule Ion Dipole Atom Physics::Atomic and Molecular Clusters Physics::Atomic Physics Physical and Theoretical Chemistry Atomic physics Ground state
Zdroj:	Chemical Physics Letters. 292:63-70
ISSN:	0009-2614
DOI:	10.1016/s0009-2614(98)00651-4
Popis:	An atom-atom model is used to evaluate the effect of ion-pair states of Cl 2 on the ground state Rg–Cl 2 (Rg=He, Ne, Ar) potentials for the linear geometry. For consistency, the ab initio RgCl ± potentials are calculated with an accuracy equivalent to that for the total system. It is found that using only covalent (RgCl) and ionic diatomic potentials, the direct ab initio results cannot be adequately reproduced for any Rg–Cl 2 system studied. Relevant nonadditivity of the charge–induced dipole interaction, the induced dipole–induced dipole interaction, and the connection between different Legendre polynomial representations of the interaction potential between S - and D -state atoms are considered.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::8eb89cdd8b052aac0cfa1c42a5f3a81e https://doi.org/10.1016/s0009-2614(98)00651-4 Zobrazit plný text záznamu Full Text from ScienceDirect