Ab Initio Calculations for Kinetic Modeling of Halocarbons

PDF Version Also Available for Download.

Description

This book chapter discusses ab initio calculations for kinetic modeling of halocarbons.

Physical Description

18 p.

Creation Information

Berry, Rajiv; Schwartz, Martin & Marshall, Paul 1998.

Context

This chapter 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 35 times , with 7 in the last month . More information about this chapter can be viewed below.

Who

People and organizations associated with either the creation of this chapter 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 chapter. Follow the links below to find similar items on the Digital Library.

Degree Information

Description

This book chapter discusses ab initio calculations for kinetic modeling of halocarbons.

Physical Description

18 p.

Notes

Abstract: The thermochemistry and reaction kinetics of halogenated hydrocarbons have been investigated by ab initio methods in order to improve our understanding of their flame chemistry and likely roles in flame suppression. Bond additivity corrections at the G2, G2(MP2), CBS-4 and CBS-Q levels of theory were developed for fluorinated and chlorinated C1 and C2 species, including saturated and unsaturated compounds. The resulting enthalpies of formation are in excellent agreement with experimental values. Transition states for the reactions of H atoms with hydrofluoromethanes were characterized at up to the G2 level of theory, and application of transition state theory yielded rate constants in good accord with experimental results. A similar analysis for H and OH reactions with CH3I also agrees with the known thermochemistry and kinetics. These investigations provide insight into the major product channels and the temperature dependence of the rate constants. The implications for flame suppression by haloalkanes are discussed.

© 1998 American Chemical Society.

Subjects

Source

  • Computational Thermochemistry, 1998, Washington, D.C.: American Chemical Society, pp. 341-358

Language

Item Type

Identifier

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

Collections

This chapter 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 chapter?

When

Dates and time periods associated with this chapter.

Creation Date

  • 1998

Added to The UNT Digital Library

  • Oct. 2, 2015, 9:40 a.m.

Description Last Updated

  • Oct. 7, 2015, 4:52 p.m.

Usage Statistics

When was this chapter last used?

Yesterday: 0
Past 30 days: 7
Total Uses: 35

Interact With This Chapter

Here are some suggestions for what to do next.

Start Reading

PDF Version Also Available for Download.

Citations, Rights, Re-Use

Berry, Rajiv; Schwartz, Martin & Marshall, Paul. Ab Initio Calculations for Kinetic Modeling of Halocarbons, chapter, 1998; [Washington, D.C.]. (digital.library.unt.edu/ark:/67531/metadc725801/: accessed December 15, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.