A theoretical study of the effect of basis sets on stationary structures for the addition of carbon dioxide to methylamine: A relation among geometries, energy status, and electronic structures

1993 ◽  
Vol 45 (5) ◽  
pp. 433-444 ◽  
Author(s):  
J. Andréas ◽  
V. Moliner ◽  
J. Krechl ◽  
E. Silla
Keyword(s):  
Carbon Dioxide ◽  
Electronic Structures ◽  
Theoretical Study ◽  
Basis Sets ◽  
Energy Status

A comparative theoretical study of the electronic structure of some nickel(II) azides, thiocyanates, and isothiocyanates

1998 ◽  
Vol 76 (7) ◽  
pp. 1006-1014 ◽  
Author(s):  
R H Abu-Eittah ◽  
M El-Esawy ◽  
N Ghoneim ◽  
A T Aly
Keyword(s):  
Electronic Structure ◽  
Electronic Structures ◽  
Theoretical Study ◽  
Molecular Orbitals ◽  
Basis Sets ◽  
Theoretical Treatment ◽  
Double Zeta ◽  
Experimental Values ◽  
Scf Calculations ◽  
Split Valence

The electronic structure, conformation, and molecular orbitals of some nickel(II) azides, thiocyanates, and isothiocyanates have been studied. Three different basis sets: split valence (SV), split valence with six d-Gaussians (SV6D), and double zeta (DZ) sets, were used to find the best ground state for nickel. It has been found that the combination, DZ-3F, gives results closest to the experimental values. The electronic structures of the nickel azides studied were completely different from those of the nickel thiocyanates. On the other hand, the electronic structures of the nickel thiocyanates studied were highly comparable to those of the corresponding nickel isothiocyanates. Molecular orbitals were computed for the complexes studied and the types of electronic transitions expected were identified and discussed.Key words: Ni(II) azides, thiocyanates, and isothiocyanates: ab initio SCF calculations; MO calculations on some Ni(II) complexes; theoretical treatment of some Ni(II) ions and salts; geometry and energetics of some nickel(II) azides, thiocyanates, and isothiocyanates.

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 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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