EXTENSION OF GAUSSIAN-2 THEORY TO MOLECULES CONTAINING 3RD-ROW ATOMS GA-KR
EXTENSION OF GAUSSIAN-2 THEORY TO MOLECULES CONTAINING 3RD-ROW ATOMS GA-KR
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DOI：
10.1063/1.470438
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发表时间：
1995-10-08
影响因子：
4.4
通讯作者：
RADOM, L
中科院分区：
文献类型：
--
作者：
CURTISS, LA;MCGRATH, MP;RADOM, L
Gaussian-2 (G2) 理论已扩展到包含第三行非过渡元素 Ga-Kr 的分子。已经导出了与 G2 理论中使用的包含第一和第二行原子的分子兼容的基集。 G2 能量中明确包含具有空间简并态的原子和分子的自旋轨道修正（本工作中原子为 P-2、P-3，分子为 (2) Pi）。 40 个测试反应的实验平均绝对偏差为 1.37 kcal/mol。与第一行和第二行分子的情况相反，包含自旋轨道效应对于获得包含第三行原子的分子的精确能量非常重要。如果没有自旋轨道效应，平均绝对偏差为 2.36 kcal/mol。 (C) 1995 年美国物理研究所。
Gaussian-2 (G2) theory has been extended to molecules containing the third-row nontransition elements Ga-Kr. Basis sets compatible with those used in G2 theory for molecules containing first- and second-row atoms have been derived. Spin-orbit corrections for atoms and molecules having spatially degenerate states (P-2, P-3 for atoms and (2) Pi for molecules in this work) are included explicitly in the G2 energies. The average absolute deviation from experiment for 40 test reactions is 1.37 kcal/mol. In contrast to the situation for first- and second-row molecules, inclusion of spin-orbit effects is very important in attaining accurate energies for molecules containing third-row atoms. Without spin-orbit effects, the average absolute deviation is 2.36 kcal/mol. (C) 1995 American Institute of Physics.