AB-INITIO MRCI CALCULATION AND MODELING OF THE A(1)PI POTENTIAL-ENERGY CURVE OF CO

Authors
JIMENO P VORONIN AI VARANDAS AJC
Citation
P. Jimeno et al., AB-INITIO MRCI CALCULATION AND MODELING OF THE A(1)PI POTENTIAL-ENERGY CURVE OF CO, Journal of molecular spectroscopy (Print), 192(1), 1998, pp. 86-90
Citations number
16
Categorie Soggetti
Spectroscopy,"Physics, Atomic, Molecular & Chemical
Journal title
Journal of molecular spectroscopy (Print) → ACNP
ISSN journal
00222852
Volume
192
Issue
1
Year of publication
1998
Pages
86 - 90
Database
ISI
SICI code
0022-2852(1998)192:1<86:AMCAMO>2.0.ZU;2-V
Abstract
We report a MRCI study of the A (II)-I-1 potential energy curve of CO. The calculated ab initio energies are analytically modeled using the EHFACE2 and RKHS methods. A barrier of similar to 730 cm(-1) is predic ted at an internuclear distance of similar to 4.2a(0) in agreement wit h previous calculations and spectroscopic measurements. The origin of such a barrier is briefly discussed. (C) 1998 Academic Press.