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Ab initio theoretical studies of gallium compounds. Part I. Digallane and gallane

Duke, Brian J. (1990). Ab initio theoretical studies of gallium compounds. Part I. Digallane and gallane. Journal of Molecular Structure: THEOCHEM,208(3-4):197-204.

Document type: Journal Article
Citation counts: Scopus Citation Count Cited 6 times in Scopus Article | Citations
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Title Ab initio theoretical studies of gallium compounds. Part I. Digallane and gallane
Author Duke, Brian J.
Journal Name Journal of Molecular Structure: THEOCHEM
Publication Date 1990
Volume Number 208
Issue Number 3-4
ISSN 0166-1280   (check CDU catalogue open catalogue search in new window)
Scopus ID 2-s2.0-0342334580
Start Page 197
End Page 204
Total Pages 8
Place of Publication Netherlands
Publisher Elsevier BV
Field of Research CHEMICAL SCIENCES
Abstract Ab initio all-electron and effective core potential calculations at the Hartree-Fock and MP2 levels were carried out on digallane and gallane using a variety of basis sets and full geometry optimization. Harmonic frequencies for digallane were predicted and compared with the published infrared spectrum and another recent theoretical study. It is concluded that reasonable agreement with experiment can be achieved with modest basis sets that are suitable for use on larger gallium compounds.
Keywords http://dx.doi.org/10.1016/0166-1280(90)80006-A
 
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Created: Fri, 29 Aug 2014, 20:28:51 CST by Anthony Hornby