Ab-initio theoretical investigations of the electron spin resonance of the SiH2+ cation radical and the SiH2+…H2 complex
Author
Source
Issue
Vol. 2006, Issue 21 (31 Mar. 2006), pp.32-39, 8 p.
Publisher
University of Babylon College of Sciences
Publication Date
2006-03-31
Country of Publication
Iraq
No. of Pages
8
Main Subjects
Topics
Abstract EN
The structure and the isotropic hyperfine coupling constants (iHFCCs) of the SiH2 + cation radical and the SiH2 +…H2 complex have been calculated using coupled cluster theory CCSD and CCSD (T) together with the Dunning et al.
cc-pVXZ and augcc - pVXZ (X = 2, 3, 4) basis sets.
The calculated geometry and iHFCCs are in good agreement with experimental values.
In fact, the calculated iHFCC for hydrogen from SiH2 +…H2 is in better agreement with the experimental value (41.7 G) than is the value calculated for the SiH2 + not complexed with H2.
This H2 complex radical might be the stable form of the SiH4 + species
American Psychological Association (APA)
al-Durzi, Afaf R.. 2006. Ab-initio theoretical investigations of the electron spin resonance of the SiH2+ cation radical and the SiH2+…H2 complex. National Journal of Chemistry،Vol. 2006, no. 21, pp.32-39.
https://search.emarefa.net/detail/BIM-348764
Modern Language Association (MLA)
al-Durzi, Afaf R.. Ab-initio theoretical investigations of the electron spin resonance of the SiH2+ cation radical and the SiH2+…H2 complex. National Journal of Chemistry No. 21 (2006), pp.32-39.
https://search.emarefa.net/detail/BIM-348764
American Medical Association (AMA)
al-Durzi, Afaf R.. Ab-initio theoretical investigations of the electron spin resonance of the SiH2+ cation radical and the SiH2+…H2 complex. National Journal of Chemistry. 2006. Vol. 2006, no. 21, pp.32-39.
https://search.emarefa.net/detail/BIM-348764
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 39
Record ID
BIM-348764
