Theoretical study of internal vibrational relaxation and energy transport in polyatomic molecules

Tesar S.L.; Kasyanenko V.M.; Rubtsov I.V.; Rubtsov G.I.; Burin A.L.

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Theoretical study of internal vibrational relaxation and energy transport in polyatomic molecules

机译：多原子分子内部振动弛豫和能量传输的理论研究

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We attempted to theoretically characterize internal vibrational relaxation and energy relaxation pathways due to anharmonicity in polyatomic molecules. Energy transport dynamics have been modeled based on a generalization of Marcus electron transfer theory. Modifications have been made to our previously developed theory in order to improve the description of internal vibrational dynamics. We applied our method to several molecules studied experimentally by relaxation-assisted two-dimensional infrared spectroscopy (RA 2DIR). The theoretical predictions were found to be consistent with the majority of the experimental data.

机译：我们试图从理论上表征由于多原子分子中的不谐和性引起的内部振动弛豫和能量弛豫途径。能量传输动力学已基于Marcus电子转移理论的一般化进行建模。为了改进对内部振动动力学的描述，对我们先前开发的理论进行了修改。我们将我们的方法应用于通过弛豫辅助二维红外光谱（RA 2DIR）实验研究的几种分子。发现理论预测与大多数实验数据一致。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2013年第2期|共9页
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Tesar S.L.; Kasyanenko V.M.; Rubtsov I.V.; Rubtsov G.I.; Burin A.L.;
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1. Theoretical study of internal vibrational relaxation and energy transport in polyatomic molecules [J] . Tesar S.L., Kasyanenko V.M., Rubtsov I.V., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2013,第2期

机译：多原子分子内部振动弛豫和能量传输的理论研究
2. Theoretical ROVibrational Energies (TROVE): A robust numerical approach to the calculation of rovibrational energies for polyatomic molecules [J] . Yurchenko SN, Thiel W, Jensen P Journal of Molecular Spectroscopy . 2007,第2期

机译：理论RO振动能量（TROVE）：一种用于计算多原子分子旋转能量的鲁棒数值方法
3. Collisional energy transfer in polyatomic molecules at high temperatures: Master equation analysis of vibrational relaxation of shock-heated alkanes [J] . Matsugi Akira Chemical Physics Letters . 2015,第Null期

机译：高温下多原子分子的碰撞能量转移：冲击加热烷烃振动弛豫的主方程分析
4. Collisional Energy Transfer of Highly Vibrationally Excited Polyatomic Molecules. Effect of Excited Molecule Complexity [C] . Zalesskaya, G.A., Yakovlev, . 1996

机译：高振动激发多原子分子的碰撞能量转移。激发分子复杂性的影响
5. SYSTEMATIC STUDIES OF MOLECULAR VIBRATIONAL ANHARMONICITY AND VIBRATION-ROTATION INTERACTION BY SELF-CONSISTENT-FIELD HIGHER DERIVATIVE METHODS: APPLICATIONS TO ASYMMETRIC AND SYMMETRIC TOP AND LINEAR POLYATOMIC MOLECULES [D] . CLABO, DAVID ALLEN, JR. 1987

机译：自洽场高级导数法对分子振动无性和振动-旋转相互作用的系统研究：在不对称和对称顶部及线性多原子分子中的应用
6. Ultrafast energy relaxation dynamics of amide I vibrations coupled with protein-bound water molecules [O] . Junjun Tan, Jiahui Zhang, Chuanzhao Li, -1

机译：酰胺I振动和结合蛋白质的水分子的超快能量弛豫动力学
7. Theoretical study of intramolecular vibrational relaxation of acetylenic CH vibration for v=1 and 2 in large polyatomic molecules (CX3)3YCCH, where X=H or D and Y=C or Si [O] . Stuchebrukhov A. A., Marcus R. A. 1993

机译：大X原子（CX3）3YCCH中v = 1和2时炔属CH振动的分子内振动弛豫的理论研究
8. Transients in Vibrational Relaxation of Polyatomic Molecules at High Temperatures by the Variable Encounter Method. [R] . Flowers, M. C., Kelley, D. F., Wolters, F. C., 1979

机译：高温下多元分子振动弛豫的变量相变方法。

Theoretical study of internal vibrational relaxation and energy transport in polyatomic molecules

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