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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structures and Energetics of H6~+ Clusters
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Structures and Energetics of H6~+ Clusters

机译：H6〜+团簇的结构和能量学

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摘要

Theoretical investigations of the equilibrium structures and associated isomerization reactions of the hydrogen clusters H6 + have been carried out. Three equilibrium structures and three isomerization transition states were located on the electronic doublet and quartet states of the respective potential energy surfaces. The research employed ab initio self-consistent-field (SCF), coupled cluster (CC) with single and double excitations (CCSD), CCSD with perturbative triple excitations (CCSD(T)), and full triple excitations (CCSDT) wave functions and a wide variety of correlation-consistent polarized valence cc-pVXZ and aug-cc-pVXZ (where X ) D, T, Q) basis sets. For each structure the geometry, energy, dipole moment, harmonic vibrational frequencies, and infrared intensities are predicted. Complete active space SCF (CASSCF) and multireference configuration interaction (MRCI) wave functions are used to analyze the effect of correlation on physical properties and energetics. Extensive focal point analyses (including CCSDTQ and full CI energies and basis sets up to sextuple zeta) are used to obtain complete basis set (CBS) limit energies. The H2 +-core H6+ cluster with D2d symmetry is the global minimum, lying 3.9 (4.2) ( 0.1 kcal mol-1 below the H3+-core H6 + cluster with Cs symmetry, where zero-point vibrational energy (ZPVE) corrected value are shown in parentheses. The barrier of the isomerization reaction between these two structures is 7.4 (5.2) ( 0.1 kcal mol-1. The dissociation energies for the H2 +-core H6 + isomer [H6 + (D2d) f 2H2 + H2 +] and the H3 +-core H6+ isomer [H6+ (Cs) f H3 + + H2 + H] are 57.5 (50.9) ( 0.1 and 12.3 (8.3) ( 0.1 kcal mol-1, respectively.
机译：已经对氢簇H6 +的平衡结构和相关的异构化反应进行了理论研究。三个平衡结构和三个异构化过渡态位于相应势能面的电子双重态和四重态上。该研究采用了从头算起的自洽场（SCF），具有单激发和双激发的耦合簇（CC），具有扰动三重激发的CCSD（CCSD（T））和完全三重激发（CCSDT）的波函数和各种各样的相关一致的极化价cc-pVXZ和aug-cc-pVXZ（其中X）D，T，Q）基集。对于每种结构，预测其几何形状，能量，偶极矩，谐波振动频率和红外强度。完整的活动空间SCF（CASSCF）和多参考配置交互作用（MRCI）波函数用于分析相关性对物理特性和高能学的影响。广泛的焦点分析（包括CCSDTQ和全CI能量以及直至六进制zeta的基础集）用于获取完整的基础集（CBS）极限能量。具有D2d对称性的H2 +核H6 +簇是全局最小值，位于3.9（4.2）（比具有Cs对称性的H3 +核H6 +簇低0.1 kcal mol-1，其中零点振动能（ZPVE）校正值为这两个结构之间的异构化反应的势垒为7.4（5.2）（0.1 kcalmol-1。H2+核H6 +异构体[H6 +（D2d）f 2H2 + H2 +]的离解能和H3 +核心H6 +异构体[H6 +（Cs）f H3 + + H2 + H]分别为57.5（50.9）（0.1和12.3（8.3）（0.1 kcal mol-1）。

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