An ab Initio and Density Functional Study of Al_3As, Al_3As~-, AlAs_3, and Alas_3~-

Edet F. Archibong; Alain St-Amant

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An ab Initio and Density Functional Study of Al_3As, Al_3As~-, AlAs_3, and Alas_3~-

机译：Al_3As，Al_3As〜-，AlAs_3和Alas_3〜-的从头算和密度泛函研究

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The low-lying electronic states of Al_3As, AlAs_3, and the corresponding anions have been studied at the B3LYP and CCSD(t) levels using the 6-311+G(2df) one-particle basis set. The ground electronic states of Al_3As~- and Al_3As have a cyclic planar C_(2v) geometry. A ~1A_1-(C_(3v)) state is located 0.2 eV above the ~1A_1-(C_(2v)) ground state of Al_3As. For AlAs_3, a near degeneracy is found between the ~1A_1 (C_(2v)) and the ~1A' (C_s) lowest states while the anion. AlAs~-, has a ~2A' (C_s) ground state. The adiabatic electron affinities of Al_3As and AlAs_3 are calculated to be 1.8 and 1.9 ev, respectively. Electron detachment energies computed for the anions and the harmonic vibrational frequencies of both the anions and the neutral molecules are presented and discussed. It is anticipated that the computed data will aid future analysis and the interpretation of experimental photoelectron photodetachment spectra of these systems.

机译：使用6-311 + G（2df）单粒子基集在B3LYP和CCSD（t）浓度下研究了Al_3As，AlAs_3和相应阴离子的低电子态。 Al_3As〜和Al_3As的接地电子态具有循环平面C_（2v）几何形状。〜1A_1-（C_（3v））状态位于Al_3As的〜1A_1-（C_（2v））基态之上0.2 eV。对于AlAs_3，在阴离子的最低状态〜1A_1（C_（2v））和〜1A'（C_s）之间发现了近简并。 AlAs〜-具有〜2A'（C_s）基态。计算出Al_3As和AlAs_3的绝热电子亲和力分别为1.8和1.9ev。介绍并讨论了为阴离子计算的电子离解能以及阴离子和中性分子的谐波振动频率。预计计算的数据将有助于将来对这些系统的分析和实验光电子光解谱的解释。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2002年第32期|共9页
作者
Edet F. Archibong; Alain St-Amant;
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中图分类物理化学（理论化学）、化学物理学;
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An ab Initio and Density Functional Study of Al_3As, Al_3As~-, AlAs_3, and Alas_3~-

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