Mode Specificity Study in Unimolecular Dissociation of Nonrotating H_2O, DHO, and MuHO Molecules

J. L. Llanio-Trujillo; J. M. C. Marques; A. J. C. Varandas

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Mode Specificity Study in Unimolecular Dissociation of Nonrotating H_2O, DHO, and MuHO Molecules

机译：非旋转H_2O，DHO和MuHO分子单分子解离的模式特异性研究

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Classical trajectory calculations for the unimolecular dissociation of nonrotating H_2O, DHO, and MuHO are reported for different distributions of energy among the three vibrational normal modes. The calculations employ a realistic energy-switching potential energy surface for the electronic ground state of the water molecule. It is found that the unimolecular decay rates vary with the vibrational mode of the water molecule that is initially excited. Mode-selectivity has also been observed for DHO and MuHO, with the results being rationalized from inspection of the eigenvectors of the corresponding excited normal mode.

机译：对于三种振动正态之间不同的能量分布，报告了非旋转H_2O，DHO和MuHO的单分子解离的经典轨迹计算。该计算对水分子的电子基态采用了现实的能量转换势能面。发现单分子衰减率随最初被激发的水分子的振动模式而变化。还已经观察到DHO和MuHO的模式选择性，其结果是通过检查相应的激发法线模式的特征向量来合理化的。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1999年第50期|共8页
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J. L. Llanio-Trujillo; J. M. C. Marques; A. J. C. Varandas;
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中图分类物理化学（理论化学）、化学物理学;
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1. Mode Specificity Study in Unimolecular Dissociation of Nonrotating H_2O, DHO, and MuHO Molecules [J] . J. L. Llanio-Trujillo, J. M. C. Marques, A. J. C. Varandas The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1999,第50期

机译：非旋转H_2O，DHO和MuHO分子单分子解离的模式特异性研究
2. Full-dimensional quantum dynamics study on the mode-specific unimolecular dissociation reaction of HFCO [J] . Yamamoto T., Kato S. The Journal of Chemical Physics . 2000,第18期

机译：HFCO的模式特异性单分子解离反应的全尺寸量子动力学研究
3. Mode-Specific Tunneling in the Unimolecular Dissociation of cis-HOCO to H + CO_2 [J] . Xiaohong Wang, Joel M. Bowman The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2014,第4期

机译：顺式HOCO单分子解离为H + CO_2的模式特定隧穿
4. RESONANCES IN UNIMOLECULAR DISSOCIATION: FROM MODE-SPECIFIC TO STATISTICAL BEHAVIOR [C] . R. Schinke, H.-M. Keller, H. Flothmann, Solvay Conference on Chemistry . 1997

机译：单模解离中的共振：从模式特定于统计行为
5. A Mass Spectrometric Investigation of Unimolecular Dissociation and Ion-Molecule Reaction Mechanisms of Gaseous Ions Generated From Amines and Amides [D] . Liu, Chongming. 2018

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6. Single-molecule imaging of chromatin remodelers reveals role of ATPase in promoting fast kinetics of target search and dissociation from chromatin [O] . Jee Min Kim, Pat Visanpattanasin, Vivian Jou, 2021

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7. Mode Specificity Study in Unimolecular Dissociation of Nonrotating H2O, DHO, and MuHO Molecules [O] . Llanio-Trujillo J. L., Marques J. M. C., Varandas A. J. C. 1999

机译：非旋转H2O，DHO和MuHO分子单分子解离的模式特异性研究
8. Classical Trajectory and Statistical Adiabatic Channel Study of the Dynamics of Capture and Unimolecular Bond Fission. VII. Thermal Capture and Specific Rate Constants k(E,J) for the Dissociation of Molecular Ions [R] . Troe, J. , Ushakov, V. G. , Viggiano, A. A. 2005

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Mode Specificity Study in Unimolecular Dissociation of Nonrotating H_2O, DHO, and MuHO Molecules

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