Accurately solving the electronic Schrodinger equation of atoms and molecules using explicitly correlated (r12-) MR-CI:: the ground state potential energy curve of N2
Accurately solving the electronic Schrodinger equation of atoms and molecules using explicitly correlated (r12-) MR-CI:: the ground state potential energy curve of N2
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DOI：
10.1016/s0009-2614(97)01392-4
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发表时间：
1998-02-13
影响因子：
2.8
通讯作者：
Gdanitz, RJ
中科院分区：
文献类型：
--
作者：
Gdanitz, RJ
最近提出的MR-CI模型中含有与电子间距离r（12）成线性关系的项，本文用r（12）-MR-ACPF计算了N-2分子的势能曲线。计算得到的光谱常数，如Δ D-e（-0.2kcal/mol）、Δ R-e（+1 × 10 ~（-4）埃）和Δ Ω（e）（+2cm ~（-1）），与实验光谱值吻合得很好。只有一个温和的计算工作，我们达到的精度可能是目前的（传统的）CI方法和计算机。(C)1998年Elsevier Science B.V.
The recently proposed MR-CI ansatz which contains terms linear in the interelectronic distances (r(12)) is used to compute the potential energy curve of N-2 by means of r(12)-MR-ACPF. The computed spectroscopic constants with the respective errors, e.g. Delta D-e (-0.2 kcal/mol), Delta R-e (+1 X 10(-4) Angstrom) and Delta omega(e) (+2 cm(-1)), are found to be in excellent agreement with values derived from experimental spectra. With only a moderate computational effort, we reach accuracies which are probably out of reach of present day (traditional) CI-methods and computers. (C) 1998 Elsevier Science B.V.