A theoretical study of bond energies in model Si-H-Cl molecules using density functional approaches for representing Si surface chemistry

Journal of Computational Chemistry

Volumn 18, Issue 16, 1997, Pages 2075-2085

  Boehm, Randall C ^a   Kress, Joel D ^b   Martin, Richard L ^b   Hay, P Jeffrey ^b  

^a NEW MEXICO HIGHLANDS UNIVERSITY   (United States)

^b LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

Ab initio; Density functional; Effective core potentials; Molecular orbital calculations; Silicon; Surface chemistry models

Indexed keywords

EID: 0005293071     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(199712)18:16<2075::AID-JCC11>3.0.CO;2-N     Document Type: Article

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