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

AB-INITIO QUANTUM-CHEMISTRY STUDY OF THE GAS-PHASE REACTION OF CLO WITH HO2

Tools
- Tools
+ Tools

UNSPECIFIED (1994) AB-INITIO QUANTUM-CHEMISTRY STUDY OF THE GAS-PHASE REACTION OF CLO WITH HO2. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 90 (13). pp. 1811-1817.

Research output not available from this repository, contact author.

Request Changes to record.

Abstract

The reaction of ClO with HO2 has been studied using ab initio molecular orbital theory with electron correlation being taken into account by Moller-Plesset (MP) perturbation theory. Saddle-point geometries, energies and harmonic vibrational wavenumbers have been calculated at the MP2/6-31G** level and barrier heights at the MP4/6-311G** level. The study shows that the products and mechanism depend on which potential-energy surface the reaction occurs. If the reaction proceeds along the triplet reaction surface, ground-state HOCl (1A') and ground-state O2 (3SIGMA(g)-) are formed. If the reaction takes place on the singlet reaction surface the same products are formed, but in this case the molecular oxygen is formed in a singlet state. The ClO + HO2 reaction proceeds via a multi-step reaction mechanism on the singlet surface and via a direct hydrogen-abstraction mechanism on the triplet surface.

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: 7 July 1994
Dates:
DateEvent
7 July 1994UNSPECIFIED
Volume: 90
Number: 13
Number of Pages: 7
Page Range: pp. 1811-1817
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: wrap@warwick.ac.uk
Contact Details
About Us