TY - JOUR
T1 - Theoretical study on analytical potential function and spectroscopic parameters for CaF molecule
AU - Yang, Chuan Lu
AU - Zhang, Xin
AU - Han, Ke Li
N1 - Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.
PY - 2004/6
Y1 - 2004/6
N2 - The equilibrium properties and potential energy curves of the ground electronic state of CaF have been calculated using the Brueckner Doubles calculation with a triples contribution added [BD(T)] and the gradient-corrected density functional theory with three-parameter exact exchange mixing (B3LYP) method, with 6-311+G*, 6-311+G(2df,2pd) and 6-311+G(3df,3pd) basis sets. All the computational PECs are fitted to analytical potential energy functions using Murrell-Sorbie, Huxley and Tang-Toennies potentials. Based on this, the spectroscopic parameters are calculated, and then compared with some other theoretical and experimental data.
AB - The equilibrium properties and potential energy curves of the ground electronic state of CaF have been calculated using the Brueckner Doubles calculation with a triples contribution added [BD(T)] and the gradient-corrected density functional theory with three-parameter exact exchange mixing (B3LYP) method, with 6-311+G*, 6-311+G(2df,2pd) and 6-311+G(3df,3pd) basis sets. All the computational PECs are fitted to analytical potential energy functions using Murrell-Sorbie, Huxley and Tang-Toennies potentials. Based on this, the spectroscopic parameters are calculated, and then compared with some other theoretical and experimental data.
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U2 - 10.1016/j.theochem.2004.03.021
DO - 10.1016/j.theochem.2004.03.021
M3 - Article
AN - SCOPUS:2442423109
SN - 0166-1280
VL - 678
SP - 183
EP - 188
JO - Journal of Molecular Structure: THEOCHEM
JF - Journal of Molecular Structure: THEOCHEM
IS - 1-3
ER -