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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Study on Spectroscopic Properties of Positive, Neutral, and Negative Species of BCl_2 and AlCl_2: The Stability of the Negative Species
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Theoretical Study on Spectroscopic Properties of Positive, Neutral, and Negative Species of BCl_2 and AlCl_2: The Stability of the Negative Species

机译：BCl_2和AlCl_2的正，中性和负性物种的光谱性质的理论研究：负性物种的稳定性

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摘要

Accurate and predictive values of the bond lengths and angles, dipole moments, and vibrational frequencies of BCl_2~+(X~1sum_g~+), BCl_2(X-tilde~2A_1), and BCl_2~-(X-tilde~1A_1, a-tilde~3B_1) and the corresponding aluminum analogs are calculated by Becke's three-parameter density-functional-theory (B3LYP) method with the augmented correlation consistent triple- and quadruple-#zeta# (aug-cc-pVTZ and aug-cc-pVQZ, respectively) basis sets. The coupled-cluster singles, doubles, and noniterative triples (CCSD(T)) method employing the aug-cc-pVTZ basis set is also used to augment the B3L YP results. The ionization energies and electron affinities are also calculated by the B3L YP/aug-cc-pV5Z method at the B3L YP/aug-cc-pVQZ geometry and the CCSD(T)/aug-cc-PVQZ method at the CCSD(T)/aug-cc-pVTZ geometry, as well as by the G1, G2, CBS-4, and CBS-Q methods. It is shown that the negatively charged species, which have never been studied experimentally, are stable both in singlet and triplet spin tates with electron diffinities of 1.40 eV/0.25 eV and 2.37 eV/0.46 eV for singlet-triplet states of BC1_2~- and AlCl_2~-, respectively. The photoelectron spectra for the electron detachment of the anions are simulated by calculating the Franck-Condon factors. The photoelectron spectra for the electron detachment of the anions are simulated by calculating the Franck-Condon factors. The photoelectron spectra for the singlet and triplet states of BCl_2~-, respectively. The photoelectron spectra for the singlet and triplet states of BCl_2~- turn out to be very similar to AlCl_2~- analogs. While the photoelectron spectra for X-tilde~2A_1(MCl_2) implied by X-tilde~1A_1(MCl_2~-)), M = B and Al, have complicated combination bands, those for X-tilde~2A_1(MCl_2) implied by a-tiled~3B_1(MCl_2~-), M = B and Al, have only one vibrational progression of the symmetric stretch mode.
机译：BCl_2〜+（X〜1sum_g〜+），BCl_2（X-tilde〜2A_1）和BCl_2〜-（X-tilde〜1A_1，a的键长和角度，偶极矩和振动频率的准确和预测值-tilde〜3B_1）和相应的铝类似物通过Becke的三参数密度泛函理论（B3LYP）方法计算，并具有增强的相关性三重和四重-zeta＃（aug-cc-pVTZ和aug-cc- pVQZ）分别设置。采用aug-cc-pVTZ基集的耦合集群单打，双打和非迭代三联（CCSD（T））方法也用于增强B3L YP结果。还通过B3L YP / aug-cc-pVQZ几何结构的B3L YP / aug-cc-pV5Z方法和CCSD（T）的CCSD（T）/ aug-cc-PVQZ方法计算电离能和电子亲和力/ aug-cc-pVTZ几何，以及G1，G2，CBS-4和CBS-Q方法。结果表明，从未进行过实验研究的带负电荷的物种在单重态和三重态自旋态中都是稳定的，对于BC1_2〜-和单重态-三重态，电子密度分别为1.40 eV / 0.25 eV和2.37 eV / 0.46 eV。 AlCl_2〜-。通过计算弗兰克-康登因子来模拟阴离子电子脱附的光电子能谱。通过计算弗兰克-康登因子来模拟阴离子电子脱附的光电子能谱。 BCl_2〜-的单重态和三重态的光电子能谱。结果表明，BCl_2〜-的单重态和三重态的光电子能谱与AlCl_2〜-类似物非常相似。 X-tilde〜1A_1（MCl_2〜-））隐含的X-tilde〜2A_1（MCl_2）的光电子能谱具有复杂的组合谱带，X-tilde〜2A_1（MCl_2）隐含的谱带很复杂。 a-tiled〜3B_1（MCl_2〜-），M = B和Al，仅具有对称拉伸模式的一个振动级数。

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