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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >x) Rydberg State: A Nine-Dimensional Quantum Study]]>
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x) Rydberg State: A Nine-Dimensional Quantum Study]]>

机译：<！[CDATA [3 2℃的羟甲基的光积极性的非等压动力学（3p ）rydberg状态：九维量子研究 ]]>

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摘要

The nonadiabatic predissociation dynamics of the hydroxymethyl radical (CH_(2)OH) in its 3~(2)A(3p_(x )) state is investigated using a nine-dimensional quantum mechanical model based on an ab initio three coupled diabatic state potential energy matrix. The calculated absorption spectrum, which is dominated by predissociative resonances, is in excellent agreement with experiment. The predissociation is facilitated by two conical intersection seams formed between the 3~(2)A(3p_(x )) and 2~(2)A(3s) states near the Franck–Condon region. The h and g vectors of energy minimized points on these seams are analyzed using the normal modes of the 3~(2)A equilibrium structure. The low-lying predissociative resonances have been assigned and their lifetimes are less than 100 fs and moderately mode specific. The absorption spectrum is dominated by a CO vibrational progression, due apparently to the promotion of an electron from the ground state antibonding π CO) *) orbital to the carbon Rydberg orbital, which effectively increases the C–O bond order.
机译：使用九维量子机械模型在AB Initio三耦合中研究其3〜（2）a（3p _（2）a（3p _（ x））状态，研究了羟甲基自由基（ch_（2）oh）的非抗体预选动力学。尿布状态势能矩阵。由预先变化共振导的计算的吸收光谱具有很好的实验一致。通过在FRANCK-CONDON区域附近的3〜（2）A（3p _（ x））和2〜（2）a（3s）状态之间形成的两个锥形交叉接缝，促进预处理。使用3〜（2）平衡结构的正常模式分析这些接缝上的能量最小点的 H和 G载体。已经分配了低洼的预先变化共振，其寿命小于100 fs和中等模式。吸收光谱由CO振动进展管制，由于显然促进了从地态抗体πCO）的电子对碳霉菌的轨道，这有效地增加了C-O键序。

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