Study on the Physical Properties and Electric Dissociation of Hydrogen Sulfide under the Action of Strong Field

被引：2

作者：

Sun, Zhong Mou ^{[1
,2
]}

Liu, Yu Zhu ^{[1
,2
]}

Chen, Yu ^{[1
,2
]}

Yu, Wei ^{[1
,2
]}

Wan, En Lai ^{[1
,2
]}

机构：

[1] Nanjing Univ Informat Sci & Technol, Jiangsu Key Lab Optoelect Detect Atmosphere & Oce, Nanjing 210044, Peoples R China

[2] Jiangsu Collaborat Innovat Ctr Atmospher Environm, Nanjing 210044, Peoples R China

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2022年 / 96卷 / SUPPL 1期

基金：

中国国家自然科学基金;

关键词：

H2S; external electric field; DFT; physical properties; dissociation; ACID-RAIN; H2S; SURFACES; INJURY; UV;

D O I：

10.1134/S0036024422140230

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Hydrogen sulfide (H2S) is a widespread atmospheric pollutant. Based on the density functional theory (DFT) at the BPV86/6-31++G(d,p) level, the physical and chemical properties of H2S under the external electric field are investigated, including the geometry, frontier orbital energy, infrared (IR) absorption spectrum and Ultraviolet-visible (UV-Vis) absorption spectrum. Besides, the potential energy curves obtained at the BPV86/6-31G(d,p) level mean the dissociation of H2S may realize under the electric field of 61.704 V nm(-1). The results indicate that applying a strong electric field on H2S may be a method to solve the pollution of H2S and other sulfur compounds.

引用

页码：S190 / S196

页数：7

共 22 条

[11] Direct calculation of coupled diabatic potential-energy surfaces for ammonia and mapping of a four-dimensional conical intersection seam [J].