Molecular geometry and the Mulliken-Walsh molecular orbital model. Ab initio study

1974 ◽  
Vol 74 (2) ◽  
pp. 127-188 ◽  
Author(s):  
Robert J. Buenker ◽  
Sigrid D. Peyerimhoff
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Geometry ◽  
Ab Initio Study ◽  
Molecular Orbital Model

Ab initio Study of Configurational and Conformational Properties of Cyclodeca-1,2,4,6,7,9-Hexaene and Cyclodeca-1,2,4,6,8,9-Hexaene†

2003 ◽  
Vol 2003 (7) ◽  
pp. 384-385 ◽  
Author(s):  
Davood Nori-Shargh ◽  
Nasrin Sarogh-Farahani ◽  
Saeed Jameh-Bozorghi ◽  
Farzad Deyhimi ◽  
Mohammad-Reza Talei Bavil Olyai ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Density Functional ◽  
Ab Initio Study ◽  
Functional Theory ◽  
Conformational Properties

Ab initio molecular orbital and density functional theory (DFT) calculations, used to calculate the structure optimisation and configurational features of cyclodeca-1,2,4,6,7,9-hexaene (1) and cyclodeca-1,2,4,6,8,9-hexaene (2), showed that the important structures in compound 1 are: RZRZ ( D2 symmetry), RZSZ ( C2h symmetry) and for compound 2 are: RSZZ ( C1 symmetry), RRZZ ( C2 symmetry).

scholarly journals The Structures, Molecular Orbital Properties and Vibrational Spectra of the Homo- and Heterodimers of Sulphur Dioxide and Ozone. An Ab Initio Study

Molecules ◽  
2021 ◽  
Vol 26 (3) ◽  
pp. 626
Author(s):  
Thomas A. Ford
Keyword(s):  
Experimental Data ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Vibrational Spectra ◽  
Sulphur Dioxide ◽  
Higher Order ◽  
Adduct Formation ◽  
Molecular Orbitals ◽  
Ab Initio Study

The structures of a number of dimers of sulphur dioxide and ozone were optimized by means of a series of ab initio calculations. The dimer species were classified as either genuine energy minima or transition states of first or higher order, and the most probable structures consistent with the experimental data were confirmed. The molecular orbitals engaged in the interactions resulting in adduct formation were identified and relations between the orbitals of the dimers of the valence isoelectronic monomer species were examined. The vibrational spectra of the most probable structures were computed and compared with those reported in the literature, particularly with spectra observed in cryogenic matrices. The calculations were extended to predict the properties of a number of possible heterodimers formed between sulphur dioxide and ozone.

An ab initio study of the dependence of molecular geometry on basis set

1979 ◽  
Vol 51 ◽  
pp. 307-309 ◽  
Author(s):  
C.W. Bock ◽  
P. George ◽  
M. Trachtman
Keyword(s):  
Ab Initio ◽  
Molecular Geometry ◽  
Basis Set ◽  
Ab Initio Study

scholarly journals Polarized Molecular Orbital Model Chemistry. 1. Ab Initio Foundations

2011 ◽  
Vol 7 (4) ◽  
pp. 852-856 ◽  
Author(s):  
Luke Fiedler ◽  
Jiali Gao ◽  
Donald G. Truhlar
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Orbital Model
Sign in / Sign up

Export Citation Format

Share Document