Theoretical Investigation of the H_3O~+(H_2O)_4 Cluster

R. A. Christie; K. D. Jordan

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Theoretical Investigation of the H_3O~+(H_2O)_4 Cluster

机译：H_3O〜+（H_2O）_4团簇的理论研究

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The low-lying minima on the Born-Oppenheimer ppotential energy surface of the H_3O~+(H_2O)_4 cluster are investigated by effective valence bond (EVB), density functional, and MP2 methods. Although Becke3LYP and MP2 calculations predict the same global minimum sructure, the relative energies of various structures obtained by these two aproaches differ by up to 1.7 kcal/mol. Even larger differences are found between the relative energies calculated at the EVB and MP2 levels of theory. Vibrational spectra are calculated for each of the minimum energy species.

机译：通过有效价键（EVB），密度泛函和MP2方法研究了H_3O〜+（H_2O）_4簇的Born-Oppenheimer势能面上的低洼极小值。尽管Becke3LYP和MP2计算预测的是相同的全局最小结构，但是通过这两个方法获得的各种结构的相对能量相差高达1.7 kcal / mol。在EVB和MP2理论水平上计算出的相对能量之间发现更大的差异。计算每个最小能量种类的振动光谱。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2001年第32期|共8页
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R. A. Christie; K. D. Jordan;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Theoretical Investigation of the H_3O~+(H_2O)_4 Cluster [J] . R. A. Christie, K. D. Jordan The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第32期

机译：H_3O〜+（H_2O）_4团簇的理论研究
2. THEORETICAL AND EXPERIMENTAL INVESTIGATION OF TERAHERTZ ABSORPTION SPECTRA FOR WATER CLUSTERS (H_2O)_n (n = 4, 5, 6) IN THE ATMOSPHERE [J] . Y. D. Wu, T. Zhou, Z. W. Yao, Journal of Applied Spectroscopy . 2016,第3期

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7. Vibrational spectroscopy of NO^+(H_2O)_n: Evidence for the intracluster reaction NO^+(H_2O)_n→H_3O^+(H_2O)_(n-2)(HONO) at n≥4 [O] . Choi Jong-Ho, Kuwata Keith T., Haas Bernd-Michael, 1994

机译：NO ^ +（H_2O）_n的振动光谱：簇内反应NO ^ +（H_2O）_n→H_3O ^ +（H_2O）_（n-2）（HONO）的证据

Theoretical Investigation of the H_3O~+(H_2O)_4 Cluster

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