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中国物理学会期刊

MRCI方法研究CSe(X1Σ+)自由基的光谱常数和分子常数

CSTR: 32037.14.aps.60.063101

Spectroscopic parameters and molecular constants of CSe(X1Σ+) radical

CSTR: 32037.14.aps.60.063101
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  • 采用内收缩多参考组态相互作用方法在0.08—2.5 nm的核间距范围内计算了CSe(X1Σ+)自由基的势能曲线.为确保势能曲线的计算精度,C原子使用较大的相关一致基aug-cc-pV5Z,Se原子使用最大的相对论赝势基aug-cc-pV5Z-pp.对CSe(X1Σ+)自由基的势能曲线进行了拟合,并进行了同位素识别,得到了该自由基6个主要同位素分子(12C74<

     

    The spectroscopic and molecular properties of CSe(X1Σ+) radical are investigated using the complete active space self-consistent field (CASSCF) method followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach. The potential energy curve (PEC) is calculated over the internuclear separation range from 0.08 to 2.5 nm at the basis sets, aug-cc-pV5Z for C and aug-cc-pV5Z-pp for Se atom. The spectroscopic parameters (D0, De, Re, ωe, ωexe, αe and Be) of six isotope molecules (12C74Se, 12C76Se, 12C77Se, 12C78Se, 12C80Se and 12C82Se) are evaluated using the PEC of CSe(X1Σ+) radical. The spectroscopic parameters are compared with those reported in the literature, and excellent agreement is found between them. With the PEC of CSe(X1Σ+) radical obtained here, a total of 81 vibrational states of 12C80Se species are predicted when J = 0 by numerically solving the radical Schrödinger equation of nuclear notion. For each vibrational state of every isotope species, the vibrational levels, classical turning points and inertial rotation constants are reported, which are in agreement with the available experimental data.

     

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