Reduced-Dimensional Quantum Approach to Tunneling Splittings Using Saddle-Point Normal Coordinates

Eugene Kamarchik; Yimin Wang; Joel Bowman

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Reduced-Dimensional Quantum Approach to Tunneling Splittings Using Saddle-Point Normal Coordinates

机译：降维量子方法利用鞍点法向坐标进行隧道分裂

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We describe multidimensional extensions to a one-dimensional approach to tunneling splittings using a relaxed potential in the imaginary-frequency normal mode of the relevant saddle point (Wang, Y.; Bowman, J. M. J. Chem. Phys. 2008, 129, 121103). Tests of these extensions are given for H_3O~+ and NH_3 where full dimensional tunneling splittings are available and for the vinyl radical using a new full-dimensional potential energy surface.

机译：我们描述了使用一维势在相关鞍点的虚频正态模式下使用松弛势进行隧穿劈裂的一维方法的多维扩展（Wang，Y .; Bowman，J.M.J.Chem.Phys。2008，129，121103）。这些扩展的测试是针对H_3O〜+和NH_3（可使用全尺寸隧穿分裂）以及乙烯基自由基使用新的全尺寸势能表面进行的。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2009年第26期|共7页
作者
Eugene Kamarchik; Yimin Wang; Joel Bowman;
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正文语种 eng
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关键词
Quantum; Saddle-Point Normal Coordinate; Tunneling Splittings;

机译：量子;鞍点法线坐标;隧道分裂;

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1. Reduced-Dimensional Quantum Approach to Tunneling Splittings Using Saddle-Point Normal Coordinates [J] . Eugene Kamarchik, Yimin Wang, Joel Bowman The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2009,第26期

机译：降维量子方法利用鞍点法向坐标进行隧道分裂
2. Towards black-box calculations of tunneling splittings obtained from vibrational structure methods based on normal coordinates [J] . Michael Neff, Guntram Rauhut Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2014,第Null期

机译：走向基于法向坐标的振动结构方法获得的隧道裂隙黑盒计算
3. A MULTIDIMENSIONAL SEMICLASSICAL APPROACH FOR COUPLED-COORDINATE TUNNELING - LEVEL SPLITTING IN ALPHA-METHYL-BETA-HYDROXYACROLEIN [J] . Guo Y., Thompson DL. The Journal of Chemical Physics . 1996,第3期

机译：阿尔法-甲基-贝塔-羟考林素的耦合配位隧穿-水平裂解的多维半经典方法
4. Fine-tuning of the spectral efficiency based on tunneling splitting in multiple quantum well system [C] . Chongqing Huang, Junqiang Sun, Jing Liu, Conference on Optoelectronic Materials and Devices; 20071102-05; Wuhan(CN) . 2007

机译：基于隧道分裂的多量子阱系统光谱效率的微调
5. Distributions of tunnel splittings in quantum tunneling of magnetization in the single molecule magnet, Mn12-acetate. [D] . Mertes, Kevin Mathias. 2002

机译：单分子磁体Mn12-乙酸盐中磁化量子隧穿中的隧道裂隙分布。
6. A Systematic Approach for Computing Zero-Point Energy Quantum Partition Function and Tunneling Effect Based on Kleinert’s Variational Perturbation Theory [O] . Kin-Yiu Wong, Jiali Gao -1

机译：基于Kleinert变分摄动理论的零点能量量子分配函数和隧穿效应的系统计算方法
7. Tunneling Conductance and Coulomb Blockade Peak Splitting of Two Quantum Dots Connected by a Quantum Point Contact [O] . Liu, Yu-Liang 1997

机译：两种量子阱的隧穿电导和库仑阻塞峰值分裂由量子点接触连接的点

Reduced-Dimensional Quantum Approach to Tunneling Splittings Using Saddle-Point Normal Coordinates

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