Dissociation of benzene dication [C6H6](2+): Exploring the potential energy surface

Anand S; Schlegel HB

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Dissociation of benzene dication [C6H6](2+): Exploring the potential energy surface

机译：苯离子[C6H6]（2+）的解离：探索势能面

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The singlet potential energy surface for the dissociation of benzene dication has been explored, and its three major dissociation channels have been studied: C6H62+ -> C3H3+ + C3H3+, C4H3+ + C2H3+, and C5H3+ + CH3+. The calculated energetics suggest that the products will be formed with considerable translational energy because of the Coulomb repulsion between the charged fragments. The calculated energy release in the three channels shows a qualitative agreement with the experimentally observed kinetic energy release. The formation of certain intermediates is found to be common to the three dissociation channels.

机译：探索了用于苯离子解离的单重态势能面，并研究了其三个主要解离通道：C6H62 +-> C3H3 + + C3H3 +，C4H3 + + C2H3 +和C5H3 + + CH3 +。计算出的能量学结果表明，由于带电碎片之间的库仑排斥，将以相当大的平移能量形成产物。在三个通道中计算出的能量释放与实验观察到的动能释放在质量上吻合。发现某些中间体的形成是三个解离通道共有的。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2005年第50期|共9页
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Anand S; Schlegel HB;
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正文语种 eng
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INTENSE LASER FIELDS; CAPTURE INDUCED DECOMPOSITION; FLIGHT MASS-SPECTROMETRY; DOUBLY CHARGED BENZENE; SET MODEL CHEMISTRY; COULOMB EXPLOSION; ENHANCED IONIZATION; MULTIPHOTON IONIZATION; DIATOMIC-MOLECULES; FRAGMENTATION;

机译：激光场;捕获诱导分解;飞行质谱;双电荷苯;定型化学;库仑爆炸;增强电离;多光子电离;电离分子;碎片化;

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1. Dissociation of benzene dication [C6H6](2+): Exploring the potential energy surface [J] . Anand S, Schlegel HB The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2005,第50期

机译：苯离子[C6H6]（2+）的解离：探索势能面
2. Potential energy surfaces in coulomb explosion of polyatomic molecules: Benzene and cyclohexane trications and acetylene dication [J] . Mebel AM, Zyubina TS, Dyakov YA, International Journal of Quantum Chemistry . 2005,第5期

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3. The H_2O~(2+) potential energy surfaces dissociating into H~+/OH~+: Theoretical analysis of the isotopic effect [J] . B. Gervais, E. Giglio, L. Adoui, The Journal of Chemical Physics . 2009,第2期

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5. Quantum Mechanical Potential Energy Surfaces and State Couplings for Photodissociation and Collision-Induced Dissociation Reactions: New Methods and Applications. [D] . Yang, Ke R. 2014

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8. Collisional Dissociation of CO: ab initio Potential Energy Surfaces and Quasiclassical Trajectory Rate Coefficients. [R] . Schwenke, D. W., Jaffe, R. L., Chaban, G. M. 2016

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Dissociation of benzene dication [C6H6](2+): Exploring the potential energy surface

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