Charles Darwin University

CDU eSpace
Institutional Repository

 
CDU Staff and Student only
 

Extension of complete basis set model chemistries to molecules containing third row atoms Ga-Kr

Ramakrishna, V and Duke, BJ (2003). Extension of complete basis set model chemistries to molecules containing third row atoms Ga-Kr. Journal of Chemical Physics,118(14):6137-6143.

Document type: Journal Article
Citation counts: Scopus Citation Count Cited 10 times in Scopus Article | Citations

Google Scholar Search Google Scholar

Title Extension of complete basis set model chemistries to molecules containing third row atoms Ga-Kr
Author Ramakrishna, V
Duke, BJ
Journal Name Journal of Chemical Physics
Publication Date 2003
Volume Number 118
Issue Number 14
ISSN 1089-7690   (check CDU catalogue open catalogue search in new window)
Scopus ID 2-s2.0-0037623331
Start Page 6137
End Page 6143
Total Pages 7
Place of Publication Woodbury, NY
Publisher American Institute of Physics
Field of Research 0202 - Atomic, Molecular, Nuclear, Particle and Plasma Physics
0306 - Physical Chemistry (incl. Structural)
0904 - Chemical Engineering
HERDC Category C1 - Journal Article (DEST)
Abstract The complete basis set methods, CBS-4, CBS-q, CBS-Q and CBS-QB3, have been extended to molecules containing the third row elements Ga-Kr and their performance is assessed on 40 energies (atomization energies, ionization energies, electron affinities, and proton affinities) from the third row G2 test set. The mean absolute deviation from experiment for the highly accurate methods, CBS-Q and CBS-QB3, are 1.15 kcal/mol and 1.12 kcal/mol, respectively, both lower than for the G2 method, but not as low as the G3 method. The mean absolute deviation from experiment for the more affordable methods, CBS-4 and CBS-q, are 2.23 kcal/mol and 1.81 kcal/mol, respectively. The set of methods, CBS-4(d), CBS-q(d), CBS-Q(d), and CBS-QB3(d), with the d orbitals included in the correlation space is also investigated, giving results in poorer agreement with experiment. Problems with the CBS extrapolation step when the d orbitals are included in the correlation space are also discussed.
Keywords density-functional geometries
gaussian-3 theory
correlation energies
electrons
orbitals
DOI http://dx.doi.org/10.1063/1.1558474   (check subscription with CDU E-Gateway service for CDU Staff and Students  check subscription with CDU E-Gateway in new window)
 
Versions
Version Filter Type
Access Statistics: 56 Abstract Views  -  Detailed Statistics
Created: Fri, 12 Sep 2008, 08:35:25 CST by Administrator