Infrared multiphoton induced isomerization and dissociation of FCN, CICN, and BrCN in liquid Ar: A classical simulation study

Ming Zhang; Jiangbin Gong; Ao Ma

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Infrared multiphoton induced isomerization and dissociation of FCN, CICN, and BrCN in liquid Ar: A classical simulation study

机译：红外多光子诱导液态Ar中FCN，CICN和BrCN异构化和离解的经典模拟研究

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We report the results of classical mechanics simulations of infrared multiphoton induced control of isomerization of FCN, ClCN, and BrCN in liquid Ar, using ab initio potential energy and dipole moment surfaces for the XCN molecules. The field induced isomerization and fragmentation dynamics of these molecules are found to be different from that of HCN in liquid Ar. In particular, the scheme that provides complete controlled conversion of HCN to CNH in liquid Ar fails to generate complete conversion of XCN to CNX in liquid Ar for X=F, Cl, Br: It is suggested that the sources of the differences in behavior arise from differences in the spectra of vibrational nonlinear resonances in HCN and XCN and to the occurrence of monodromy in the dynamics of the XCN molecules.

机译：我们报告了红外多光子诱导的液态Ar中FCN，ClCN和BrCN异构化控制的经典力学模拟结果，其中使用了XCN分子的从头算势能和偶极矩表面。发现这些分子的场致异构化和断裂动力学不同于液态Ar中的HCN。特别是，在X = F，Cl，Br下，在液态Ar中将HCN完全转化为CNH的方案无法在XAr中将XCN完全转化为CNX的转化：建议存在行为差异的根源从HCN和XCN的振动非线性共振谱的差异到XCN分子动力学中的单峰发生。

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《The Journal of Chemical Physics》 |2007年第14期|共10页
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Ming Zhang; Jiangbin Gong; Ao Ma;
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1. Infrared multiphoton induced isomerization and dissociation of FCN, CICN, and BrCN in liquid Ar: A classical simulation study [J] . Ming Zhang, Jiangbin Gong, Ao Ma The Journal of Chemical Physics . 2007,第14期

机译：红外多光子诱导液态Ar中FCN，CICN和BrCN异构化和离解的经典模拟研究
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Infrared multiphoton induced isomerization and dissociation of FCN, CICN, and BrCN in liquid Ar: A classical simulation study

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