Application of the Correlation Consistent Composite Approach (ccCA) to Third-Row (Ga-Kr) Molecules

Description:

This article discusses the application of the correlation consistent composite approach (ccCA) to third-row (Ga-Kr) molecules. The authors applied the ccCA to the G3/05 training set of 51 energetic properties for the atoms and molecules that contain the 4p elements, Ga-Kr.

Creator(s):
Creation Date: January 19, 2008
Partner(s):
UNT College of Arts and Sciences
Collection(s):
UNT Scholarly Works
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Creator (Author):
DeYonker, Nathan J.

University of North Texas

Creator (Author):
Mintz, Benjamin

University of North Texas

Creator (Author):
Cundari, Thomas R., 1964-

University of North Texas

Creator (Author):
Wilson, Angela K.

University of North Texas

Publisher Info:
Publisher Name: American Chemical Society
Place of Publication: [Washington, DC]
Date(s):
  • Creation: January 19, 2008
Description:

This article discusses the application of the correlation consistent composite approach (ccCA) to third-row (Ga-Kr) molecules. The authors applied the ccCA to the G3/05 training set of 51 energetic properties for the atoms and molecules that contain the 4p elements, Ga-Kr.

Degree:
Department: Chemistry
Note:

Reprinted with permission from the Journal of Chemical Theory and Composition. Copyright 2008 American Chemical Society.

Note:

Abstract: The correlation consistent composite approach (ccCA) has been applied to the G3/05 training set of 51 energetic properties for the atoms and molecules that contain the 4p elements, Ga-Kr. Abstract: The correlation consistent composite approach (ccCA) has been applied to the G3/05 training set of 51 energetic properties for the atoms and molecules that contain the 4p elements, Ga-Kr. When atomic and molecular first-order spin orbit coupling corrections are added to open shell atoms and molecules, the ccCA has a mean absolute deviation from experiment (MAD) of 0.95 kcal mol-1, an improvement of 0.10 kcal mol-1 over G3 and G3X model chemistries. The performance of the ccCA on third-row-containing atoms and molecules is, therefore, commensurate in accuracy with previous studies on lighter main group elements H-Ar. While the typical methods used to compute theoretical molecular spin orbit corrections may go against the spirit of "black box" model chemistries, such corrections may be necessary for molecules containing heavy elements such as Ga-Kr. For example, when second-order spin orbit corrections are added to the atomic and molecular energies, the ccCA MAD is reduced to 0.88 kcal mol-1.

Physical Description:

7 p.

Language(s):
Subject(s):
Keyword(s): correlation consistent composite approachs | molecules | ccCA
Source: Journal of Chemical Theory and Computation, 2008, Washington DC: American Chemical Society, pp. 328-334
Partner:
UNT College of Arts and Sciences
Collection:
UNT Scholarly Works
Identifier:
  • DOI: 10.1021/ct7002463
  • ARK: ark:/67531/metadc75422
Resource Type: Article
Format: Text
Rights:
Access: Public
Citation:
Publication Title: Journal of Chemical Theory and Computation
Volume: 4
Issue: 2
Page Start: 328
Page End: 334
Pages: 7
Peer Reviewed: Yes