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

[1] Lethal Hydrogen Sulfide poisoning in open space: An atypical case of asphyxiation of two workers [J].

Aventaggiato, Lucia ;

Colucci, Anna Pia ;

Strisciullo, Giuseppe ;

Favalli, Fabrizia ;

Gagliano-Candela, Roberto .

FORENSIC SCIENCE INTERNATIONAL, 2020, 308

[2] ABINITIO CALCULATION OF POTENTIAL-ENERGY SURFACES AND SPECTROSCOPIC PROPERTIES OF H2S AND H3S+ [J].

BOTSCHWINA, P ;

ZILCH, A ;

WERNER, HJ ;

ROSMUS, P ;

REINSCH, EA .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (09) :5107-5116

[3] Frontier molecular orbital analysis of Cun-O2 reactivity [J].

Chen, P ;

Solomon, EI .

JOURNAL OF INORGANIC BIOCHEMISTRY, 2002, 88 (3-4) :368-374

[4]

Chen Y, 2020, J THEOR COMPUT CHEM, V19

[5] Comparison of Different Theory Models and Basis Sets in Calculations of TPOP24N-Oxide Geometry and Geometries of meso-Tetraphenyl Chlorin N-Oxide Regioisomers [J].

Choe, Sang Joon .

BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 2012, 33 (09) :2861-2866

[6] ABSOLUTE UV AND SOFT-X-RAY PHOTOABSORPTION OF ETHYLENE BY HIGH-RESOLUTION DIPOLE (E,E)-SPECTROSCOPY [J].

COOPER, G ;

OLNEY, TN ;

BRION, CE .

CHEMICAL PHYSICS, 1995, 194 (01) :175-184

[7] Acid Rain Impacts on Calcium Nutrition and Forest Health - Alteration of membrane-associated calcium leads to membrane destabilization and foliar injury in red spruce [J].

DeHayes, DH ;

Schaberg, PG ;

Hawley, GJ ;

Strimbeck, GR .

BIOSCIENCE, 1999, 49 (10) :789-800

[8]

Frisch M. J., 2016, GAUSSIAN 16

[9] Study of bond angles and bond lengths in disiloxane and related molecules in terms of the topology of the electron density and its laplacian [J].

Gillespie, RJ ;

Johnson, SA .

INORGANIC CHEMISTRY, 1997, 36 (14) :3031-3039

[10] Inhaled hydrogen sulfide prevents neuropathic pain after peripheral nerve injury in mice [J].

Kida, Kotaro ;

Marutani, Eizo ;

Nguyen, Rebecca K. ;

Ichinose, Fumito .

NITRIC OXIDE-BIOLOGY AND CHEMISTRY, 2015, 46 :87-92

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