Computational Studies of the Thermochemistry of the Atmospheric Iodine Reservoirs HOI and IONO₂

PDF Version Also Available for Download.

Description

Book chapter discussing computational studies of the thermochemistry of the atmospheric iodine reservoirs HOI and IONO₂.

Physical Description

17 p.

Creation Information

Marshall, Paul April 26, 2008.

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 50 times . More information about this chapter can be viewed below.

Who

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

Author

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

Book chapter discussing computational studies of the thermochemistry of the atmospheric iodine reservoirs HOI and IONO₂.

Physical Description

17 p.

Notes

Abstract: CCSD(T) theory with aug-cc-pVTZ-PP and aug-cc-pVQZ-PP basis sets has been applied to hypoiodous acid and iodine nitrate, two potential reservoirs for atmospheric iodine. The results are employed in bond-conserving reactions and extrapolated to the complete basis set limit, to yield ΔfH298(HOI)=−59.2±3.3kJmol−1 and ΔfH298(IONO2)=37.4±3.9kJmol−1. For iodine nitrate the bond dissociation enthalpies DH0(IO−NO2)=113.6±3.1kJmol−1 and DH0(I−NO3)=141.6±3.9kJmol−1 are derived. DH0(2IO−NO)DH0(IO−NO2) is used in Troe's unimolecular formalism to yield the 298 K low-pressure limiting rate constant for IO + NO2 addition as (5.3–13.3)×10−31cm6molecule−1s−1 for N2 bath gas, depending on the approach taken to define the rotational term FrotFrot. This range is in good accord with measured values. At 1 atm N2 and 298 K, the lifetime for IONO2 with respect to thermal dissociation is predicted to be of the order of 6 h, with an uncertainty of a factor of 3.5.

Source

  • Advances in Quantum Chemistry, 2008, New York: Elsevier Science Ltd., pp. 159-175

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

  • April 26, 2008

Added to The UNT Digital Library

  • March 17, 2015, 10:38 a.m.

Description Last Updated

  • April 1, 2015, 3:51 p.m.

Usage Statistics

When was this chapter last used?

Yesterday: 0
Past 30 days: 2
Total Uses: 50

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

Marshall, Paul. Computational Studies of the Thermochemistry of the Atmospheric Iodine Reservoirs HOI and IONO₂, chapter, April 26, 2008; [New York, New York]. (digital.library.unt.edu/ark:/67531/metadc501413/: accessed October 21, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.