Path integral Liouville dynamics simulations of vibrational spectra of formaldehyde and hydrogen peroxide†

被引：3

作者：

Zhang, Zhi-jun ^{[1
]}

Chen, Zi-fei ^{[1
]}

Liu, Jian ^{[1
]}

机构：

[1] Peking Univ, Coll Chem & Mol Engn, Inst Theoret & Computat Chem, Beijing Natl Lab Mol Sci, Beijing 100871, Peoples R China

来源：

CHINESE JOURNAL OF CHEMICAL PHYSICS | 2020年 / 33卷 / 05期

基金：

中国国家自然科学基金;

关键词：

Quantum correlation function; Path integral Liouville dynamics; Vibrational spectrum; ROTATIONAL ENERGY-LEVELS; FAR-INFRARED-SPECTRUM; MOLECULAR-DYNAMICS; EXCITED-STATES; H2O2; SURFACE; PREDICTION; CONSTANTS; POLLUTANT; REAL;

D O I：

10.1063/1674-0068/cjcp2006099

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

Formaldehyde and hydrogen peroxide are two important realistic molecules in atmospheric chemistry. We implement path integral Liouville dynamics (PILD) to calculate the dipole-derivative autocorrelation function for obtaining the infrared spectrum. In comparison to exact vibrational frequencies, PILD faithfully captures most nuclear quantum effects in vibrational dynamics as temperature changes and as the isotopic substitution occurs.

引用

页码：613 / 622

页数：10

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