Forward-Backward Semiclassical Calculation of Spectral Line Shapes: I_2 in a Rare Gas Cluster

Oliver Kuhn; Nancy Makri

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Forward-Backward Semiclassical Calculation of Spectral Line Shapes: I_2 in a Rare Gas Cluster

机译：谱线形状的前向后半经典计算：稀有气体簇中的I_2

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The forward-backward semiclassical representation introduced by Makri and Thompson (Chem. Phys. Lett. 1998, 291, 101-109.) is employed to evaluate dipole correlation functions for electronic transitions of molecules in clusters or the condensed phase. The method is applied to the X -> B transition of an iodine molecule in a host of argon atoms. In this case, where the spectrum is dominated by the short-time dynamics of the system, a factorization of the stability matrix entering the semiclassical expression of the propagator provides an excellent approximation, substantially reducing the computational cost.

机译：由Makri和Thompson（Chem。Phys。Lett。1998，291，101-109。）引入的向前-向后半经典表示法用于评估分子在簇或凝聚相中电子跃迁的偶极相关函数。该方法适用于大量氩原子中碘分子的X→B跃迁。在这种情况下，在频谱由系统的短时动力学决定的情况下，进入传播器的半经典表达式的稳定性矩阵的因式分解可提供极好的近似值，从而大大降低了计算成本。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1999年第47期|共7页
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Oliver Kuhn; Nancy Makri;
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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. Forward-Backward Semiclassical Calculation of Spectral Line Shapes: I_2 in a Rare Gas Cluster [J] . Oliver Kuhn, Nancy Makri The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1999,第47期

机译：谱线形状的前向后半经典计算：稀有气体簇中的I_2
2. Photophysics and photochemistry of I_2 (D, D′) in rare gas clusters [J] . Karen L. Randall, D. J. Donaldson Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature . 1996,第1a3期

机译：稀有气体团簇中I_2（D，D'）的光物理和光化学
3. Investigation of the Electronic Excited States of Small Gold Clusters in Rare Gas Matrices: Spin-Orbit Time-Dependent Density Functional Theory Calculation [J] . Jamshidi Zahra, Kaveei Elham, Mohammadpour Mozhdeh The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2015,第32期

机译：稀有气体基质中小金团簇的电子激发态研究：自旋轨道时间相关的密度泛函理论计算
4. Semiclassical Time Evolution in the Forward-Backward Stationary-Phase Limit [C] . Nancy Makri, Jiushu Shao Low-Lying Electronic States and Potential Energy Surfaces Symposium at the 221st National Meeting of the American Chemical Society (ACS), Mar 30-Apr 4, 2001, San Diego, California . 2001

机译：向前-向后平稳相位极限中的半经典时间演化
5. Theoretical investigations of open-shell systems: 1. Spectral simulation of the 2s(2)p(2) (2)D <- 2s(2)2p (2)P(o) valence transition in the boron diargon cluster, and 2. Quantum Monte Carlo calculations of boron in solid molecular hydrogen. [D] . Krumrine, Jennifer Rebecca. 2000

机译：开壳系统的理论研究：1.硼二氩簇中2s（2）p（2）（2）D <-2s（2）2p（2）P（o）价化合的光谱模拟，以及2固体分子氢中硼的量子蒙特卡罗计算。
6. Multi-scale parametric spectral analysis for exon detection in DNA sequences based on forward-backward linear prediction and singular value decomposition of the double-base curves [O] . Miew Keen Choong, Hong Yan 2008

机译：基于前后线性预测和双基曲线奇异值分解的DNA序列外显子检测的多尺度参数光谱分析
7. Semiclassical theory of spectral line shapes. II. Applications to CO, HCl, and OCS, broadened by inert gases [O] . Fitz D. E., Marcus R. A. 1975

机译：谱线形状的半经典理论。二。通过惰性气体扩大了对CO，HCl和OCS的应用
8. Semiempirical Study of Rare Gas and Rare Gas-Hydrogen Ionic Clusters: Rn(+),(RnH)(+) and (RnH2)(+) for R = Ar, Xe [R] . Last, I., George, T. F. 1990

机译：稀有气体和稀有气体 - 氢离子团簇的半经验研究：Rn（+），（RnH）（+）和（RnH2）（+）R = ar，Xe

Forward-Backward Semiclassical Calculation of Spectral Line Shapes: I_2 in a Rare Gas Cluster

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