Comparison of the polarized-.pi. frontier molecular orbital method with other theoretical analyses and experimental data

1993 ◽  
Vol 115 (14) ◽  
pp. 6017-6024 ◽  
Author(s):  
Xiao Ling Huang ◽  
J. J. Dannenberg
Keyword(s):  
Experimental Data ◽  
Molecular Orbital ◽  
Frontier Molecular Orbital ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Theoretical Analyses

VESCF-MO studies of molecules containing atoms from the second row of the Periodic Table. I. The general problem

1968 ◽  
Vol 21 (11) ◽  
pp. 2589 ◽  
Author(s):  
RD Brown ◽  
JB Peel
Keyword(s):  
Experimental Data ◽  
Molecular Orbital ◽  
General Problem ◽  
Coulomb Repulsion ◽  
Wave Functions ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Preliminary Step ◽  
Basic Parameters ◽  
Orbital Exponents

As a preliminary step in the development of a satisfactory molecular-orbital treatment of molecules incorporating second-row atoms, the VESCF molecular-orbital method is reconsidered, particularly with respect to evaluation of basic parameters. Appropriate methods of deriving valence-state ionization potentials, resonance integrals, monocentric and bicentric coulomb repulsion integrals, and monocentric exchange integrals are considered. The particular problem of properly treating 3d-orbitals is examined and the use of Burns's rules for evaluating orbital exponents is suggested. Since the efficacy of the various procedures depends upon obtaining reliable molecular wave functions, a brief review is given of the kinds of experimental data that will be used in Part 11 to test the VESCB wave functions.

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

Extension of the fragment molecular orbital method to treat large open-shell systems in solution

2015 ◽  
Vol 635 ◽  
pp. 86-92 ◽  
Author(s):  
Hiroya Nakata ◽  
Dmitri G. Fedorov ◽  
Kazuo Kitaura ◽  
Shinichiro Nakamura
Keyword(s):  
Molecular Orbital ◽  
Open Shell ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital
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