CNDO [complete neglect of differential overlap] molecular orbital calculations. Invariance of methods for second row elements

1972 ◽  
Vol 94 (19) ◽  
pp. 6651-6652 ◽  
Author(s):  
John R. Sabin ◽  
David P. Santry ◽  
Karl Weiss
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
Complete Neglect ◽  
Neglect Of Differential Overlap

Theoretical Studies of the Quadratic Polarizabilities of Rigid-Rod Monomers

1988 ◽  
Vol 134 ◽  
Author(s):  
Nelson G. Rondan ◽  
Zenon Lysenko ◽  
Wen-Fang Hwang
Keyword(s):  
Molecular Orbital ◽  
Frontier Molecular Orbital ◽  
Optical Nonlinearities ◽  
Orbital Theory ◽  
Theoretical Determination ◽  
Donor And Acceptor ◽  
Complete Neglect ◽  
Rigid Rod ◽  
Neglect Of Differential Overlap

ABSTRACTOne of the requirements in the theoretical determination of optical nonlinearities is the structure of the molecule. Since most of the molecules that we are interested in examining have not been made, we deemed it necessary to determine their molecular geometries. The structures of 2,6-diphenylbenzo[1,2-d:4,5-d']bisoxazole, 2,6-diphenylbenzo[ 1,2-d:5,4-d']bisoxazole, and 2,2'-p-phenylenebisbenzoxazole, and their corresponding donor- and acceptor-substituted derivatives were determined computationally using the AM1 (Austin Model 1) molecular orbital program. The quadratic polarizabilities (β's) of these model compounds were then computed using the CNDO/S (Complete Neglect of Differential Overlap/ Spectroscopy) program and frontier molecular orbital theory. Results from these calculations will be expounded.

Initial damage centers in γ-irradiated α-aminoisobutyric acid

1969 ◽  
Vol 47 (18) ◽  
pp. 3429-3434 ◽  
Author(s):  
David G. Cadena Jr. ◽  
Robert E. Linder ◽  
John R. Rowlands
Keyword(s):  
Absorption Line ◽  
Variable Temperature ◽  
Central Line ◽  
Molecular Orbital Calculations ◽  
Aminoisobutyric Acid ◽  
Spin Resonance ◽  
Self Consistent Field ◽  
Complete Neglect ◽  
Neglect Of Differential Overlap ◽  
Weak Satellite

Electron spin resonance measurements of single crystals of α-aminoisobutyric acid, which are both irradiated and measured at 77 °K, give rise to a strong central absorption line at the center of two weak "satellite" peaks. The species largely responsible for the intensity of the central absorption line has been discussed previously and is considered to be the doubly ionized radical anion. In this paper, evidence is presented which shows that some of the intensity of this central line is contributed by the species giving rise to the satellite lines. Furthermore, this evidence, which is based upon saturation studies, variable temperature measurements, deuteration studies, and complete neglect of differential overlap–self consistent field molecular orbital calculations, suggests that the species giving rise to the satellite spectra is a planar conformation of the radical (CH3)2CCO2H.

Interactions between Methylene Blue and Pullulan According to Molecular Orbital Calculations

2020 ◽  
Vol 140 (11) ◽  
pp. 529-533
Author(s):  
Pasika Temeepresertkij ◽  
Saranya Yenchit ◽  
Michio Iwaoka ◽  
Satoru Iwamori
Keyword(s):  
Methylene Blue ◽  
Molecular Orbital ◽  
Molecular Orbital Calculations
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