Computational studies of the reactions of CH3I with H and OH

PDF Version Also Available for Download.

Description

Article on computational studies of the reactions of CH3I with H and OH.

Physical Description

18 p.

Creation Information

Marshall, Paul; Misra, Ashutosh & Berry, Rajiv January 1, 1997.

Context

This article is part of the collection entitled: UNT Scholarly Works and was provided by UNT College of Arts and Sciences to Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 49 times , with 4 in the last month . More information about this article can be viewed below.

Who

People and organizations associated with either the creation of this article or its content.

Authors

Publisher

Provided By

UNT College of Arts and Sciences

The UNT College of Arts and Sciences educates students in traditional liberal arts, performing arts, sciences, professional, and technical academic programs. In addition to its departments, the college includes academic centers, institutes, programs, and offices providing diverse courses of study.

Contact Us

What

Descriptive information to help identify this article. Follow the links below to find similar items on the Digital Library.

Degree Information

Description

Article on computational studies of the reactions of CH3I with H and OH.

Physical Description

18 p.

Notes

Abstract: Transition states for attack by H and OH at the CH and CI bonds of CH3I have been characterized at the Gaussian-2 level of theory. The results are employed in transition state theory analyses to obtain ab initio rate constants and product branching ratios. For the H reaction the major pathway is predicted to be I-atom abstraction, while for OH attack H-atom abstraction is faster than HOI formation. The rate constants agree well with measurements at around room temperature and are extrapolated to combustion conditions. The contributions of the title reactions to the flame chemistry of CH3I are assessed.

This is the accepted manuscript version of the article. Reprinted with permission from Elsevier Science Ltd., all rights reserved. The final definitive version is available here: http://www.sciencedirect.com/science/article/pii/S0009261496014005

Source

  • Chemical Physics Letters, 1997, Amsterdam: Elsevier Science Ltd., pp. 48-54

Language

Item Type

Identifier

Unique identifying numbers for this article in the Digital Library or other systems.

Publication Information

  • Publication Title: Chemical Physics Letters
  • Volume: 265
  • Issue: 1-2
  • Page Start: 48
  • Page End: 54
  • Peer Reviewed: Yes

Collections

This article is part of the following collection of related materials.

UNT Scholarly Works

Materials from the UNT community's research, creative, and scholarly activities and UNT's Open Access Repository. Access to some items in this collection may be restricted.

What responsibilities do I have when using this article?

When

Dates and time periods associated with this article.

Creation Date

  • January 1, 1997

Added to The UNT Digital Library

  • Oct. 2, 2015, 9:40 a.m.

Usage Statistics

When was this article last used?

Yesterday: 0
Past 30 days: 4
Total Uses: 49

Interact With This Article

Here are some suggestions for what to do next.

Start Reading

PDF Version Also Available for Download.

Citations, Rights, Re-Use

Marshall, Paul; Misra, Ashutosh & Berry, Rajiv. Computational studies of the reactions of CH3I with H and OH, article, January 1, 1997; [Amsterdam, Netherlands]. (digital.library.unt.edu/ark:/67531/metadc725856/: accessed December 11, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.