Ab Initio Study of the Lowest-Lying Electronic States of LuCl Molecules

By using the CASSCF/MRCI methods, the theoretical electronic structure of the LuCl molecule has been investigated. These methods have been performed for 20 singlet and triplet electronic states in the representation 2s+1Λ(±). Calculated potential energy curves (PECs) are also displayed. Spectroscopi...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2012-12, Vol.116 (49), p.12123-12128
Main Authors: Hamade, Y, Bazzi, H, Sidawi, J, Taher, F, Monteil, Y
Format: Article
Language:English
Subjects:
Constants
Electron states
Electronics
Mathematical analysis
Physical chemistry
Potential energy
Representations
Spectroscopy
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Summary:By using the CASSCF/MRCI methods, the theoretical electronic structure of the LuCl molecule has been investigated. These methods have been performed for 20 singlet and triplet electronic states in the representation 2s+1Λ(±). Calculated potential energy curves (PECs) are also displayed. Spectroscopic constants including the harmonic vibrational wavenumber ωe (cm–1), the relative electronic energy T e (cm–1) referred to the ground state, and the equilibrium internuclear distance R e (Å) have been predicted for all of the singlet and triplet electronic states situated below 43 000 cm–1. Spin–orbit effects have also been taken into consideration and calculated for the lowest-lying electronic states in the representation Ω(±).
ISSN:1089-5639
1520-5215
DOI:10.1021/jp305409e