拉曼光谱
拉曼散射
密度泛函理论
化学
酒
拉曼光学活性
激光器
缩放比例
波数
分析化学(期刊)
分子
计算化学
物理化学
光学
有机化学
物理
数学
几何学
作者
Lorenzo Echevarría,L. Rodríguez,Valentin V. Karasiev,Vincent Piscitelli,O Aristides Alfredo Marcano
摘要
Abstract The coherent Raman emission from primary alcohols [CH 3 (CH 2 ) n OH, n = 0–10], 2‐propyl alcohol and tert ‐butyl alcohol was studied using a frequency‐doubled Nd:YAG pump laser (532 nm). We show that increases in the chain length (CH 2 groups) and the number of CH 3 groups in the alcohols (CH 3 > CH 2 ) enhance the Raman emission efficiency. Theoretical density functional theory (DFT) calculations and frequency scaling allow one to associate the vibrational wavenumbers with the molecular fragment responsible for the vibration. We obtained good agreement between the observed phenomena and the predictions of the theory. Copyright © 2005 John Wiley & Sons, Ltd.
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