Molecular-orbital calculation of the electronic spectra of salicylalkylimines

1967 ◽  
Vol 1 (6) ◽  
pp. 478-481
Author(s):  
N. P. Gambaryan ◽  
V. V. Mishchenko ◽  
L. A. Kazitsyna
Keyword(s):  
Molecular Orbital ◽  
Electronic Spectra ◽  
Molecular Orbital Calculation

The electronic spectra of binuclear molybdenum(II) carboxylates

1969 ◽  
Vol 22 (8) ◽  
pp. 1571 ◽  
Author(s):  
L Dubicki ◽  
RL Martin
Keyword(s):  
Fine Structure ◽  
Molecular Orbital ◽  
Electronic Spectra ◽  
Molecular Orbital Calculation ◽  
Weak Band ◽  
Binuclear Structure ◽  
Intense Absorption ◽  
Semi Empirical

The electronic spectra of binuclear molybdenum(II) acetate, benzoate, p-fluorobenzoate, and pentafluorobutyrate show intense absorption at ≈ 30000cm-1 which may, in part, be due to strong Mo-Mo bonding. The binuclear structure is characterized by a weak band at ≈ 23000 cm-1 which displays extensive vibrational fine structure. A semi-empirical molecular orbital calculation is used as an aid in the interpretation of the spectra.

Parallel Fock Matrix Construction Algorithm for Molecular Orbital Calculation Specific Computer

2006 ◽  
Vol 5 (1) ◽  
pp. 179-188
Author(s):  
Hiroaki UMEDA ◽  
Yuichi INADOMI ◽  
Hiroaki HONDA ◽  
Umpei NAGASHIMA
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculation ◽  
Construction Algorithm ◽  
Matrix Construction

CNDO/2 Molecular orbital calculation of the Dewar structure of benzene

1972 ◽  
Vol 12 (3) ◽  
pp. 492-494 ◽  
Author(s):  
Zdzisław Latajka ◽  
Henryk Ratajczak ◽  
W.J. Orville-Thomas ◽  
Emil Ratajczak
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculation

Molecular orbital calculation of biomolecules with fragment molecular orbitals

2009 ◽  
Vol 476 (1-3) ◽  
pp. 104-108 ◽  
Author(s):  
Shinji Tsuneyuki ◽  
Tomoki Kobori ◽  
Kazuto Akagi ◽  
Keitaro Sodeyama ◽  
Kiyoyuki Terakura ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculation ◽  
Molecular Orbitals
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