Skip to content Skip to navigation
University of Warwick
  • Study
  • |
  • Research
  • |
  • Business
  • |
  • Alumni
  • |
  • News
  • |
  • About

University of Warwick
Publications service & WRAP

Highlight your research

  • WRAP
    • Home
    • Search WRAP
    • Browse by Warwick Author
    • Browse WRAP by Year
    • Browse WRAP by Subject
    • Browse WRAP by Department
    • Browse WRAP by Funder
    • Browse Theses by Department
  • Publications Service
    • Home
    • Search Publications Service
    • Browse by Warwick Author
    • Browse Publications service by Year
    • Browse Publications service by Subject
    • Browse Publications service by Department
    • Browse Publications service by Funder
  • Help & Advice
University of Warwick

The Library

  • Login
  • Admin

REACTION OF H2S WITH OH AND A STUDY OF THE HSO AND SOH ISOMERS - HIGH-LEVEL AB-INITIO CALCULATIONS

Tools
- Tools
+ Tools

UNSPECIFIED (1994) REACTION OF H2S WITH OH AND A STUDY OF THE HSO AND SOH ISOMERS - HIGH-LEVEL AB-INITIO CALCULATIONS. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 90 (20). pp. 3051-3059.

Full text not available from this repository, contact author.

Request Changes to record.

Abstract

The reaction between H2S and OH radicals has been studied using ab initio molecular orbital techniques. A modified version of G-2 theory (denoted G-2* theory) has been used to examine some possible competing reaction pathways. At this level, the reaction was found to proceed via a hydrogen-abstraction mechanism, with a weakly bound hydrogen-bonded adduct possibly being formed first. The reaction was found to have Delta H-298 = -117.4 kJ mol(-1) and conventional transition-state theory calculations using the ab initio data gave values of E(a,298) = 2.6 kJ mol(-1) and k(298) = 6.7 x 10(-13) cm(3) molecule(-1) s(-1). The Arrhenius plot between 200 and 500 K showed definite curvature, in agreement with some experiments. The isomers HSO and SOH have also been studied at the G-2* level, and values for Delta(f)H(298) of -21.9 +/- 2.6 and -7.7 +/- 2.6 kJ mol(-1), respectively, are proposed.

Item Type: Journal Article
Subjects: Q Science > QD Chemistry
Q Science > QC Physics
Journal or Publication Title: JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS
Publisher: ROYAL SOC CHEMISTRY
ISSN: 0956-5000
Official Date: 21 October 1994
Dates:
DateEvent
21 October 1994UNSPECIFIED
Volume: 90
Number: 20
Number of Pages: 9
Page Range: pp. 3051-3059
Publication Status: Published

Data sourced from Thomson Reuters' Web of Knowledge

Request changes or add full text files to a record

Repository staff actions (login required)

View Item View Item
twitter

Email us: publications@live.warwick.ac.uk
Contact Details
About Us