The DV-Xα Molecular Orbital Calculation Method and Recent Development

2014 ◽  
pp. 3-23
Author(s):  
Yoshiyuki Kowada ◽  
Kazuyoshi Ogasawara
Keyword(s):  
Molecular Orbital ◽  
Calculation Method ◽  
Molecular Orbital Calculation

Electronic Structures of Dyes and Phthalocyanines Estimated with “Photo-Electron Spectroscopy in Air (PESA)”

2007 ◽  
Vol 1029 ◽  
Author(s):  
Yoshiyuki Nakajima ◽  
D. Yamashita ◽  
A. Ishizaki ◽  
B. Pellissier ◽  
M. Uda
Keyword(s):  
Molecular Orbital ◽  
Density Of States ◽  
Calculation Method ◽  
Electronic Structures ◽  
Electron Spectroscopy ◽  
Molecular Orbital Calculation ◽  
Ionization Potentials ◽  
Incident Photon ◽  
Threshold Energies ◽  
Photoemission Threshold

AbstractThe near-edge electronic structures of several dyes and phtalocyanines were investigated using Photo-Electron Spectroscopy in Air (PESA). The ionization potentials (IPs) of N3, N719, Z907, D102, D149 and D205 were derived from observed photoemission threshold energies to be 5.88, 5.47, 5.44, 5.53, 5.44 and 5.49eV, respectively. Density of states (DOS) of Fe-, Ni-, Cu- and H2-phthalocyanines were deduced from differentiation of observed photoemission yields with incident photon energies. DOS thus obtained were well compared with calculated ones estimated with use of the DV-Xα molecular orbital calculation method.

MOLECULAR ORBITAL CALCULATION ON THE INTERSTITIAL CARBON IN STEEL MARTENSITE

1982 ◽  
Vol 43 (C4) ◽  
pp. C4-103-C4-108 ◽  
Author(s):  
F. E. Fujita ◽  
S. Nasu ◽  
H. Adachi
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculation ◽  
Interstitial Carbon

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
Sign in / Sign up

Export Citation Format

Share Document