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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Neutral-fragmentation paths of methane induced by intense ultrashort IR laser pulses: Ab initio molecular orbital approach
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Neutral-fragmentation paths of methane induced by intense ultrashort IR laser pulses: Ab initio molecular orbital approach

机译：强超短红外激光脉冲引起的甲烷中性碎裂路径：从头算分子轨道方法

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Instantaneous (laser-field-dependent) potential energy curves leading to neutral fragmentations of methane were calculated at several laser intensities from 1.4 × 10~(13) to 1.2 × 10~(14) W/cm~2 (from 1.0 × 10~(10) to 3.0 × 10~(10) V/m) using ab initio molecular orbital (MO) methods to validate the observation of neutral fragmentations induced by intense femtosecond IR pulses (Kong et al. J. Chem. Phys. 2006, 125, 133320). Two fragmentation paths, CH_2 + 2H and CH_2 + H_2, in ~1T_2 superexcited states that are located in the energy range of 12-16 eV were considered as the reaction paths because these states are responsible for Jahn-Teller distortion opening up reaction paths during ultrashort pulses. As field intensity increased, the low-lying excited ~1A_1 states originated from the Jahn-Teller ~1T_2 states were substantially stabilized along the neutral-fragment path CH_4 → CH_2 + 2H and were located below the ionization threshold. On the other hand, the low-lying excited ~1B_1 states, which also originate from the Jahn-Teller ~1T_2 states, were embedded on the ionized state along the dissociation path to CH_2 + H_2. This indicates that ionic fragments, rather than neutral ones, are produced along the CH_2 + H_2 path. The computational results support neutral fragmentations through superexcited states proposed by Kong et al.
机译：在1.4×10〜（13）W至1.2×10〜（14）W / cm〜2（1.0×10〜10）的几种激光强度下计算导致甲烷中性裂解的瞬时（取决于激光场）势能曲线（10）至3.0×10〜（10）V / m），使用从头算分子轨道（MO）方法验证观察到的强飞秒IR脉冲诱导的中性碎片的形成（Kong等，J。Chem。Phys。2006， 125、133320）。处于〜1T_2超激发态且位于12-16 eV能量范围内的两个碎片化路径CH_2 + 2H和CH_2 + H_2被视为反应路径，因为这些状态导致Jahn-Teller畸变打开了反应期间的反应路径。超短脉冲。随着场强的增加，源自Jahn-Teller〜1T_2态的低洼激发〜1A_1态沿中性碎片路径CH_4→CH_2 + 2H基本上稳定，并位于电离阈值以下。另一方面，同样来自于Jahn-Teller〜1T_2态的低激发态〜1B_1态，沿着与CH_2 + H_2的解离路径嵌入电离态。这表明沿CH_2 + H_2路径生成了离子碎片，而不是中性碎片。计算结果支持Kong等人提出的通过超激发态的中性破碎。

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