๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Ab initio calculations of doublet states of NH+

โœ Scribed by Isao Kusunoki; Koichi Yamashita; Keiji Morokuma

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
367 KB
Volume
123
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

โœฆ Synopsis

The eight low-lying doublet states of the NH + ion are investigated with an ab initio configuration interaction method including all single and double excitations from a multi-reference confrguration space (MRSD CI). The spectroscopic constants for the X *II, A*Z-, Bh and C *IX+ states and the transition moments for X *II-A*Z-and X *H-B*A are calculated. The results are compared with experiments and other calculations.

๐Ÿ“œ SIMILAR VOLUMES

Ab initio calculations of the doublet an
Ab initio calculations of the doublet and quartet states of BH+
โœ Isao Kusunoki ๐Ÿ“‚ Article ๐Ÿ“… 1984 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 362 KB

Potential curves of six low-lying doublet states and four quartet states of the BH+ ion have been calculared using an MCSCF + Cl method \hrlth a triple-zeta plus polarization basis set-The resulrs for the doublet slares are compared with orher calcularions and experiments.The results for the quartet

Ab initio calculations of the stability
Ab initio calculations of the stability of the NH+5 ion
โœ O.P. Bugaets; D.A. Zhogolev ๐Ÿ“‚ Article ๐Ÿ“… 1977 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 365 KB

Some fragments of the NH: potential surface have be.=n calculated by the SCF MO LCAO method using a basis of linear combinations of gaussian lobe functions. The NH; ion was found to be stable against dissociation into NH3 and H; or NH; and Hz. Its stability with respect to decomposition into NH; and