Multi-component molecular orbital theory for electrons and nuclei including many-body effect with full configuration interaction treatment: isotope effects on hydrogen molecules
Multi-component molecular orbital theory for electrons and nuclei including many-body effect with full configuration interaction treatment: isotope effects on hydrogen molecules
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DOI：
10.1016/s0009-2614(02)00881-3
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发表时间：
2002-07-17
影响因子：
2.8
通讯作者：
Tachikawa, M
中科院分区：
文献类型：
--
作者：
Tachikawa, M
采用笛卡尔高斯型函数的全组态相互作用方案，发展了电子和核组合量子系统的多组分分子轨道理论。对图酉群方法（GUGA）进行了改进，使其能够有效地求解多种量子粒子的CI矩阵元。用全变分法提出了量子核的最佳基组。平均核间距，偶极极化率，和核振动激发能同位素氢分子计算优化基组被发现充分再现相应的实验值。(C)2002 Elsevier Science B.V.保留所有权利。
A multi-component molecular orbital (MC-MO) theory is developed for a combined quantum system of electrons and nuclei with the full configuration interaction (CI) scheme of Cartesian Gaussian-type functions. The technique of graphical unitary group approach (GUGA) is modified to obtain the CI matrix elements for many kinds of quantum particles efficiently. The optimum basis sets for quantum nuclei are proposed with the fully variational procedure. The average internuclear distances, dipole polarizabilities, and nuclear vibrational excitation energies for isotopic hydrogen molecules calculated with optimized basis sets are found to adequately reproduce the corresponding experimental values. (C) 2002 Elsevier Science B.V. All rights reserved.