論文

査読有り
2012年8月

Ab inito MRSDCI study on the low-lying electronic states of the lithium chloride molecule (LiCl)

JOURNAL OF CHEMICAL PHYSICS
  • Yuzuru Kurosaki
  • ,
  • Keiichi Yokoyama

137
6
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1063/1.4742059
出版者・発行元
AMER INST PHYSICS

Potential energy curves (PECs) for the low-lying states of the lithium chloride molecule (LiCl) have been calculated using the internally contracted multireference single- and double-excitation configuration interaction (MRSDCI) method with the aug-cc-PVnZ (AV/iZ) and aug-cc-PCVnZ (ACVnZ) basis sets, where n = T, Q, and 5. First, we calculate PECs for 7 spin-orbit (SO)-free Lambda-S states, X-1 Sigma(+), A(1) Sigma(+), (3)Sigma(+), (1)Pi, and (3)Pi, and then obtain PECs for 13 SO Omega states, X0(+), A0(+), B0(+), 0(-)(I), 0(-)(II), 1(I), 1(II), 1(III), and 2, by diagonalizing the matrix of the electronic Hamiltonian plus the Breit-Pauli SO Hamiltonian. The MRSDCI calculations not including core orbital correlation through the single and double excitations are also performed with the AV5Z and ACV5Z basis sets. The Davidson corrections (Q0) are added to both the Lambda-S and Omega state energies. Vibrational eigenstates for the obtained X-1 Sigma(+) and X0(+) PECs are calculated by solving the time-independent Schrodinger equation with the grid method. Thus, the effects of basis set, core orbital correlation, and the Davidson correction on the X-1 Sigma(+) and X0(+) PECs of LiCl are investigated by comparing the spectroscopic constants calculated from the PECs with one another and with experiment. It is confirmed that to accurately predict the spectroscopic constants we need to include core-electron correlation in the CI expansion and use the basis sets designed to describe core-valence correlation, i.e., ACVnZ. The SO PECs presented in this paper will be of help in the future study of diatomic alkali halide dynamics. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4742059]

リンク情報
DOI
https://doi.org/10.1063/1.4742059
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000308048700023&DestApp=WOS_CPL
ID情報
  • DOI : 10.1063/1.4742059
  • ISSN : 0021-9606
  • eISSN : 1089-7690
  • Web of Science ID : WOS:000308048700023

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