Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: Assessment of the Correlation Consistent Composite Approach (ccCA)

PDF Version Also Available for Download.

Description

Article on accurate enthalpies of formation of alkali and alkaline earth metal oxides and hydroxides and an assessment of the correlation consistent composite approach (ccCA).

Physical Description

4 p.

Creation Information

Ho, Dustin S.; DeYonker, Nathan J.; Cundari, Thomas R., 1964- & Wilson, Angela K. July 12, 2006.

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 501 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 accurate enthalpies of formation of alkali and alkaline earth metal oxides and hydroxides and an assessment of the correlation consistent composite approach (ccCA).

Physical Description

4 p.

Notes

Reprinted with permission from the Journal of Physical Chemistry A. Copyright 2006 American Chemical Society.

Abstract: Computing the enthalpies of formation for alkali metal and alkaline earth metal oxides (MₓO) and hydroxides [M(OH)n] using the Gaussian-n (Gn) and Weismann-n (Wn) ab initio model chemistries is difficult due to an improper treatment of core-valence electron correlation effects. Using a new model chemistry called the correlation consistent Composite Approach (ccCA), enthalpies of formation were determined for eight different alkali/alkaline earth metal oxides and hydroxides. Unlike the Gn and Wn model chemistries, which must be modified to properly account for core-valence electron correlation, the standard implementations of the ccCA provide acceptable results, and all enthalpies of formation obtained with the ccCA are within the accepted range of recommended values.

Source

  • Journal of Physical Chemistry A, 2006, Washington D.C.: American Chemical Society, pp. 9767-9770

Language

Item Type

Identifier

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

Publication Information

  • Publication Title: Journal of Physical Chemistry A
  • Volume: 110
  • Page Start: 9767
  • Page End: 9770
  • 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

  • July 12, 2006

Added to The UNT Digital Library

  • March 9, 2012, 2:17 p.m.

Description Last Updated

  • Jan. 9, 2015, 3:34 p.m.

Usage Statistics

When was this article last used?

Yesterday: 0
Past 30 days: 4
Total Uses: 501

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

Ho, Dustin S.; DeYonker, Nathan J.; Cundari, Thomas R., 1964- & Wilson, Angela K. Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: Assessment of the Correlation Consistent Composite Approach (ccCA), article, July 12, 2006; [Washington, D.C.]. (digital.library.unt.edu/ark:/67531/metadc77173/: accessed September 19, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.