scholarly journals A Theoretical Study of the Ionized State of Polymers with the Localized Molecular Orbital Method

1989 ◽  
Vol 62 (4) ◽  
pp. 979-984
Author(s):  
Akira Imamura ◽  
Kehong Ye ◽  
Masahiro Taketoshi
Keyword(s):  
Molecular Orbital ◽  
Theoretical Study ◽  
Orbital Method ◽  
Molecular Orbital Method

scholarly journals Theoretical Study on Emission Spectra of Bioluminescent Luciferases by Fragment Molecular Orbital Method

2008 ◽  
Vol 9 ◽  
pp. 47-54 ◽  
Author(s):  
Ayumu Tagami ◽  
Nobuhiro Ishibashi ◽  
Dai-ichiro Kato ◽  
Naoki Taguchi ◽  
Yuji Mochizuki ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Theoretical Study ◽  
Emission Spectra ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital

Structural and Theoretical Study of Strontium Borophosphate Glasses Using Raman Spectroscopy and ab Initio Molecular Orbital Method

2017 ◽  
Vol 121 (17) ◽  
pp. 4610-4619 ◽  
Author(s):  
Maria Anastasopoulou ◽  
Konstantinos C. Vasilopoulos ◽  
Dimitrios Anagnostopoulos ◽  
Ioannis Koutselas ◽  
Demetrios K. Papayannis ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Theoretical Study ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Borophosphate Glasses

Theoretical study on the diffusion of gases in hexagonal ice by the molecular orbital method

2003 ◽  
Vol 81 (1-2) ◽  
pp. 251-259 ◽  
Author(s):  
A Hori ◽  
T Hondoh
Keyword(s):  
Molecular Orbital ◽  
Lower Energy ◽  
Theoretical Study ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Hexagonal Ice ◽  
Diffusion Constants ◽  
Ice Lattice ◽  
Semi Empirical ◽  
Good Agreement

To estimate the diffusion constants for various gases in ice, the barrier energies during interstitial diffusion are calculated for model ice clusters by the molecular orbital method. For He and Ne, the calculated values for diffusion along the c-axis were 0.11 and 0.26 eV, respectively. These are in good agreement with the experimental results. However, the calculated values for the diffusion of He perpendicular to the c-axis are not in close agreement with the experimental data. The barrier energies for O2, N2, and CH4 were calculated by the semi-empirical molecular orbital method and estimated to be 0.35, 0.47, and 0.75 eV, respectively. The lower energy for O2 in comparison with N2 is attributed to the formation of a quasi chemical bond between the O2 molecule and the ice lattice. The diffusion constants for O2, N2, and CH4 were estimated to be 1.8 x 10–11, 2.5 x 10–12, and 2.0 x 10–14 m2s–1, respectively. PACS Nos.: 31.15Ar, 31.15Ne, 66.30Jt, 66.30Ny

Simulations of Chemical Reactions with the Frozen Domain Formulation of the Fragment Molecular Orbital Method

2015 ◽  
Vol 11 (7) ◽  
pp. 3053-3064 ◽  
Author(s):  
Hiroya Nakata ◽  
Dmitri G. Fedorov ◽  
Takeshi Nagata ◽  
Kazuo Kitaura ◽  
Shinichiro Nakamura
Keyword(s):  
Molecular Orbital ◽  
Chemical Reactions ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital
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