๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

An MCSCF study of the low-lying states of C2H+

โœ Scribed by Kenro Hashimoto; Suehiro Iwata; Yoshihiro Osamura


Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
426 KB
Volume
174
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


A CASSCF-CI study of the ground and low-
โœ Wolfgang P. Kraemer; Wolfram Koch ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 578 KB

Complete-active-space SCF and multi-reference configuration interaction calculations employing large Gaussian basis sets of the general contraction type have been carried out to determine the equilibrium structures and relative stabilities of the ground electronic state R 'I& of the acetylene cation

Theoretical study of the low-lying state
โœ Philippe Maitre; Charles W. Bauschlicher Jr. ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 525 KB

The structure, harmonic frequencies and binding energies of the low-lying states of MgN$ have been computed at the multireference con&nation interaction level of theory. The charge-quadrupole interaction results in a linear 'Z+ ground state of MgN: , as expected. The excited states can arise from ei

The Low-Lying States of He2
โœ C. Focsa; P.F. Bernath; R. Colin ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 195 KB

The near-infrared emission spectrum of He 2 , excited in a Be hollow cathode discharge, has been recorded at high resolution using a Fourier transform spectrometer. The c 3 โŒบ g ฯฉ -a 3 โŒบ u ฯฉ (0 -0, 1-1, 2-2, 1-0, and 2-1) and C 1 โŒบ g ฯฉ -A 1 โŒบ u ฯฉ (0 -0 and 1-1) transitions have been observed in the 9

The low-lying electronic states of H2CN+
โœ J.R. Flores; J. Largo-Cabrerizo ๐Ÿ“‚ Article ๐Ÿ“… 1987 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 393 KB

Ab initio molecular-orbital calculations have been carried out on the low-lying triplet and singlet electronic states of the H&N+ cation, at the SCF and Moller-Plesset levels of theory. Both triplet 'AZ and 3BZ electronic states have similar energies. The barriers to isomerization to the 'A" and 'A'

A theoretical study on the low-lying ele
โœ Wei-hai Fang; Xiao-zeng You; Zhen Yin ๐Ÿ“‚ Article ๐Ÿ“… 1995 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 395 KB

The structures and properties of the ground and low-lying excited states of Li2H have been investigated by ab initio calculation. The UMP2-0ptimized geometry of ground-state Li2H is in agreement with experiment. Properties of the excited 2B2 and 2A 2 states have been predicted, based on UMP2-0ptimiz

The low-lying electronic states of Mg2+
โœ Alessandra Ricca; Charles W. Bauschlicher Jr. ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 318 KB