A theoretical study of the low-lying doublet states of the molecular ions GaF+ and GaCl+

Autor:	David M. Hirst, Megumi Yoshikawa
Rok vydání:	1995
Předmět:	Chemistry Ab initio General Physics and Astronomy Physical chemistry Physical and Theoretical Chemistry Atomic physics Dissociation (chemistry) Ion
Zdroj:	Chemical Physics Letters. 244:258-262
ISSN:	0009-2614
Popis:	Preliminary ab initio MRCI potential-energy curves are presented for the low-lying doublet states of the molecular ions GaF+ and GaCl+ correlating with the dissociation asymptotes Ga+ (1S, 3P) + F, C (2P). The two lowest 2Σ+ states are bound and arise from avoided intersections between the repulsive Ga+ (1S) + F, Cl (2P) and attractive Ga+ (3P) + F, Cl (2P) interactions. The A 2 Π states are repulsive in both cases but the C 2 Π states are bound. The calculations support the conclusions drawn from experimental studies by Ottinger and co-workers on the chemiluminescent ion-molecule reactions of Ga+ with F2 and Cl2.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::a737ab29ffc50d40efbea98daf3bc572 https://doi.org/10.1016/0009-2614(95)00916-r Zobrazit plný text záznamu Full Text from ScienceDirect