Comparative {ab initio} study of bending potentials for MgNC and CaNC
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Abstract
The ground state potential energy surfaces of MgNC and CaNC were calculated by highly correlated {ab initio} single-reference Averaged Coupled Pair Functional method. The basis sets used are [5s3p2d1f+lslp] for C and N, [6s5p31f] for Mg and [10sl0p6d2f] for Ca respectively. Mg L-shell core-valence correlation and Ca M-shell core-core correlation were included for MgNC and CaNC, respectively. Both species are considered as ionic compound formed of
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- Steimle {et al}. Astrophys. J. 410, ('93). 2. Kawaguchi {et al. ibid}. 406, L39 (93); ishii {et al. ibid}. 410, L43 ('93)
Author Institution: Department of Industrial Chemistry, University of Tokyo; Department of Chemistry, Ochanomizu University Bunkyo-ku; Institute for Fundamental Chemistry, Takano-Nishihiraki-Cho