Theoretical study of small silicon clusters: Equilibrium geometries and electronic structures of Sin (n=2–7,10)

1986 ◽  
Vol 84 (10) ◽  
pp. 5672-5686 ◽  
Author(s):  
Krishnan Raghavachari
Keyword(s):  
Electronic Structures ◽  
Theoretical Study ◽  
Silicon Clusters ◽  
Equilibrium Geometries

scholarly journals An MO-Theoretical Study of the Electronic Structures of Formyloxyl and Acetoxyl Radicals

1977 ◽  
Vol 50 (5) ◽  
pp. 1339-1340 ◽  
Author(s):  
Osamu Kikuchi ◽  
Kayoko Utsumi ◽  
Keizo Suzuki
Keyword(s):  
Electronic Structures ◽  
Theoretical Study

Theoretical study on dinitrogen complexes. Relation between facility of protonation and difference of electronic structures of d6 and d8 complexes

1984 ◽  
Vol 62 (7) ◽  
pp. 1329-1332 ◽  
Author(s):  
Kenzi Hori ◽  
Tokio Yamabe
Keyword(s):  
Electronic Structures ◽  
Theoretical Study ◽  
Nitrogen Molecule ◽  
Dinitrogen Complexes

Electronic structures of different d configurations have been studied in relation to the facility of protonation to dinitrogen ligand in Cr(0) and Co(I) complexes. The d6 Cr complex has much better MO's for protonation than the d8 Co complex. This difference largely affects the protonation energies and the reduction of nitrogen molecule in these complexes.

Theoretical study of the structural evolution of small hydrogenated silicon clusters: Si6Hx

1996 ◽  
Vol 261 (3) ◽  
pp. 346-352 ◽  
Author(s):  
Takehide Miyazaki ◽  
Tsuyoshi Uda ◽  
Ivan Štich ◽  
Kiyoyuki Terakura
Keyword(s):  
Theoretical Study ◽  
Structural Evolution ◽  
Silicon Clusters ◽  
Hydrogenated Silicon

Theoretical Study of Electronic Structures of [Peroxoporphinato]manganate [Mn(P)(O2)]−Anion

2006 ◽  
Vol 79 (8) ◽  
pp. 1201-1210 ◽  
Author(s):  
Yasunori Yoshioka ◽  
Hideaki Sano ◽  
Masaki Mitani
Keyword(s):  
Electronic Structures ◽  
Theoretical Study

A theoretical study of the local electronic structures of SiC polytypes

1997 ◽  
Vol 9 (1) ◽  
pp. 165-175 ◽  
Author(s):  
G Cubiotti ◽  
Yu N Kucherenko ◽  
V N Antonov
Keyword(s):  
Electronic Structures ◽  
Theoretical Study

Theoretical study of atomic and electronic structures of atomic wires on an H-terminated Si(100)2×1 surface

1996 ◽  
Vol 54 (24) ◽  
pp. R17308-R17311 ◽  
Author(s):  
Satoshi Watanabe ◽  
Yoshimasa A. Ono ◽  
Tomihiro Hashizume ◽  
Yasuo Wada
Keyword(s):  
Electronic Structures ◽  
Theoretical Study ◽  
Atomic Wires
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