Theoretical Investigation of C-H Vibrational Spectroscopy. 2. Unified Assignment Method of IR, Raman, and Sum Frequency Generation Spectra of Ethanol

Wang Lin; Ishiyama Tatsuya; Morita Akihiro

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Theoretical Investigation of C-H Vibrational Spectroscopy. 2. Unified Assignment Method of IR, Raman, and Sum Frequency Generation Spectra of Ethanol

机译：C-H振动光谱的理论研究。 2. IR，拉曼和乙醇和频率生成光谱的统一分配方法

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Using the flexible and polarizable model in the preceding paper, we performed comprehensive analysis of C-H stretching vibrations of ethanol and partially deuterated ones by molecular dynamics (MD) simulation. The overlapping band structures of the C-H stretching region including (i) methyl and methylene, (ii) the number of modes with Fermi resonances, and (iii) different trans/gauche conformers are disentangled by various analysis methods, such as isotope exchange, empirical potential parameter shift analysis, and separate calculations of conformers. The present analysis with MD simulation revealed unified assignment of infrared, Raman, and sum frequency generation (SFG) spectra. The analysis confirmed that the different conformers have significant influence on the assignment of CH2 vibrations. Band components and their signs in the imaginary-x((2)) spectra of SFG under various polarizations are also understood from the common assignment with the infrared and Rainan spectra.

机译：使用柔性和极化的模型在上面的纸张中，通过分子动力学（MD）模拟来对乙醇和部分氘代振动进行综合分析。包括（i）甲基和亚甲基，（ii）与Fermi共振的模式的重叠带结构，（iii）不同的反式/ gauche umeromers被各种分析方法如同位素交换，经验的分析方法解开潜在的参数换档分析，以及单独计算的塑造。 MD仿真的本分析显示了红外，拉曼和频率发电（SFG）光谱的统一分配。该分析证实，不同的塑造剂对CH2振动的分配产生了显着影响。在各种偏振下，SFG的MEAMINARY-X（（2））中的频带组件及其符号也是从红外线和Rainan光谱的公共分配理解的。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2017年第36期|共12页
作者
Wang Lin; Ishiyama Tatsuya; Morita Akihiro;
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Tohoku Univ Grad Sch Sci Dept Chem Aoba Ku Sendai Miyagi 9808578 Japan;

Univ Toyama Grad Sch Sci &

Engn Dept Appl Chem Toyama 9308555 Japan;

Tohoku Univ Grad Sch Sci Dept Chem Aoba Ku Sendai Miyagi 9808578 Japan;

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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Theoretical Investigation of C-H Vibrational Spectroscopy. 2. Unified Assignment Method of IR, Raman, and Sum Frequency Generation Spectra of Ethanol [J] . Wang Lin, Ishiyama Tatsuya, Morita Akihiro The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2017,第36期

机译：C-H振动光谱的理论研究。 2. IR，拉曼和乙醇和频率生成光谱的统一分配方法
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3. Theoretical Investigation of C-H Vibrational Spectroscopy. 1. Modeling of Methyl and Methylene Groups of Ethanol with Different Conformers [J] . Wang Lin, Ishiyama Tatsuya, Morita Akihiro The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2017,第36期

机译：C-H振动光谱的理论研究。 1.用不同塑壳的乙醇和亚甲基和亚甲基的建模
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机译：表面振动光谱。 pt（111）有机吸附物的EELs光谱与未吸附有机物的红外和拉曼光谱的比较

Theoretical Investigation of C-H Vibrational Spectroscopy. 2. Unified Assignment Method of IR, Raman, and Sum Frequency Generation Spectra of Ethanol

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