Ab initio prediction of the structure and vibration-rotation spectroscopic properties of Li2OH and Li2OH+

Gertych A; Koput J

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Ab initio prediction of the structure and vibration-rotation spectroscopic properties of Li2OH and Li2OH+

机译：从头开始预测Li2OH和Li2OH +的结构和振动旋转光谱性质

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摘要

The equilibrium structures and potential energy surfaces of the Li2OH radical and the Li2OH+ cation in their ground electronic states have been determined from accurate ab initio calculations. The vibration-rotation energy levels and spectroscopic constants of three isotopic species (Li2OH, Li2OD, (Li2OH)-Li-6) were calculated by a perturbational approach. The predicted spectroscopic constants may serve as a useful guide for detecting these species by vibration-rotation spectroscopy and for assigning their spectra.

机译：Li2OH自由基和Li2OH +阳离子在其基态电子状态下的平衡结构和势能面已通过精确的从头算计算确定。通过微扰方法计算了三种同位素（Li2OH，Li2OD，（Li2OH）-Li-6）的振动旋转能级和光谱常数。预测的光谱常数可以用作通过振动-旋转光谱法检测这些物质并分配其光谱的有用指南。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2008年第14期|共5页
作者
Gertych A; Koput J;
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正文语种 eng
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CORRELATED MOLECULAR CALCULATIONS; COUPLED-CLUSTER METHODS; GAUSSIAN-BASIS SETS; TRIPLE EXCITATIONS; N=2-5 CLUSTERS; WAVE-FUNCTIONS; ENERGY-LEVELS; STATES; BORON; NEON;

机译：相关分子计算;耦合群方法;高斯基组;三次激发;N = 2-5团;波函数;能级;状态;硼;氖;

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1. Ab initio prediction of the structure and vibration-rotation spectroscopic properties of Li2OH and Li2OH+ [J] . Gertych A, Koput J The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第14期

机译：从头开始预测Li2OH和Li2OH +的结构和振动旋转光谱性质
2. Ab initio prediction of the structure and vibration-rotation spectroscopic properties of Li2OH and Li2OH+ [J] . Gertych A, Koput J The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第14期

机译：从头开始预测Li2OH和Li2OH +的结构和振动旋转光谱性质
3. Ab Initio Prediction of the Structure and Vibration-Rotation Spectroscopic Properties of Na2OH and K2OH [J] . Gertych A, Koput J Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological . 2010,第7期

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7. Ab Initio Prediction of the Structure and Vibration-Rotation Spectroscopic Properties of Li2OH and Li2OH+ [O] . -1

机译：AB Initio预测Li 2 OH和Li 2 OH +的结构和振动旋转光谱性能

Ab initio prediction of the structure and vibration-rotation spectroscopic properties of Li2OH and Li2OH+

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