Ab initio SCF-SDCI prediction of type II spectra and geometry of hydrogen dichloride ion, (ClHCl)−

Autor:	Toshikazu Saitoh, Reikichi Itoh
Rok vydání:	1988
Předmět:	Inorganic Chemistry Hydrogen chemistry Organic Chemistry Potential energy surface Ab initio chemistry.chemical_element Physical chemistry Atomic physics Spectroscopy Spectral line Analytical Chemistry Ion
Zdroj:	Journal of Molecular Structure. 177:449-457
ISSN:	0022-2860
DOI:	10.1016/0022-2860(88)80111-x
Popis:	The two-dimensional potential energy surface of linear hydrogen dichloride ion (type II complex) is calculated by the ab initio SCF-SDCI method with 6–31 + G** basis sets. The equilibrium structure has r (HCl) = 1.416Aand 1.762A(double minimum structure) with a low central barrier (59 cm −1 ). The hydrogen-bond energy is 20.1 kcal mol −1 . Type II vibrational frequencies are calculated as ν 1 = 309 cm −1 , ν 3 = 629 cm −1 and ν 1 +ν 3 = 905 cm −1 by quantal vibrational analysis (o-SCF CI method based on vibrational difference method).
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::2fdcf63fdbb96ac4007c46815512907e https://doi.org/10.1016/0022-2860(88)80111-x Zobrazit plný text záznamu