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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Molecular Dynamics of Methylamine, Methanol, and Methyl Fluoride Cations in Intense 7 Micron Laser Fields
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Molecular Dynamics of Methylamine, Methanol, and Methyl Fluoride Cations in Intense 7 Micron Laser Fields

机译：在强7微米激光场中甲胺，甲醇和氟化甲基阳离子的分子动力学

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摘要

Fragmentation and isomerization of methylamine (CH_3NH_2~+), methanol (CH_3OH~+), and methyl fluoride (CH_3F~+) cations by short, intense laser pulses have been studied by ab initio classical trajectory calculations. Born?Oppenheimer molecular dynamics (BOMD) on the ground-state potential energy surface were calculated with the CAM-B3LYP/6-31G(d,p) level of theory for the cations in a four-cycle laser pulse with a wavelengths of 7 μm and intensities of 0.88 × 10~(14) and 1.7 × 10~(14) W/cm~2. The most abundant reaction path was CH_2~X+ + H (63?100%), with the second most favorable path being HCX~+ + H_2 (0?33%), followed by isomerization to CH_2XH~+ (0? 8%). C?X cleavage after isomerization was observed only in methyl fluoride. Compared to random orientation, CH_3X~+ with the C?X aligned with the laser polarization gained energy nearly twice as much from laser fields. The percentage of CH_3~+ + X dissociation increased when the C?X bond was aligned with the laser field. Alignment also increased the branching ratio for H_2 elimination in CH_3NH_2~+ and CH_3OH~+ and for isomerization in CH_3OH~+.
机译：通过从头算经典的轨迹计算，研究了短，强激光脉冲对甲胺（CH_3NH_2〜+），甲醇（CH_3OH〜+）和氟化甲基（CH_3F〜+）阳离子的裂解和异构化作用。利用CAM-B3LYP / 6-31G（d，p）的理论级理论计算了波长为7的四周期激光脉冲中基态势能表面的Born？Oppenheimer分子动力学（BOMD） μm，强度为0.88×10〜（14）和1.7×10〜（14）W / cm〜2。最丰富的反应路径是CH_2〜X + + H（63％〜100％），第二好的反应路径是HCX〜+ + H_2（0％〜33％），然后异构化为CH_2XH〜+（0％8％） 。异构化后，仅在氟化甲基中观察到C 2 X裂解。与随机取向相比，C_X与激光偏振对准的CH_3X〜+从激光场获得的能量几乎是其两倍。当C？X键与激光场对准时，CH_3〜+ + X解离的百分比增加。排列还增加了CH_3NH_2〜+和CH_3OH〜+中H_2的消除和CH_3OH〜+中异构化的支化率。

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