scholarly journals Prediction of Vibrational Spectra by Computational Chemistry. Ab initio Molecular Orbital Calculation of Vibrational Frequencies and infrared Intensities of Gas Phase Dichloromethane Molecules CH2Cl2, CHDCl2 and CD2Cl2.

2002 ◽  
Vol 1 (2) ◽  
pp. 47-58
Author(s):  
Kazutoshi TANABE ◽  
Takatoshi MATSUMOTO ◽  
Seiji TSUZUKI
Keyword(s):  
Ab Initio ◽  
Computational Chemistry ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Vibrational Spectra ◽  
Molecular Orbital Calculation ◽  
Vibrational Frequencies ◽  
Infrared Intensities

Gas-Phase Tautomerism in the Triazoles and Tetrazoles: A Study by Photoelectron Spectroscopy and ab Initio Molecular Orbital Calculations

1981 ◽  
Vol 36 (11) ◽  
pp. 1246-1252 ◽  
Author(s):  
Michael H. Palmer ◽  
Isobel Simpson ◽  
J. Ross Wheeler
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Photoelectron Spectroscopy ◽  
Relative Stability ◽  
Photoelectron Spectra ◽  
Equilibrium Geometry ◽  
Molecular Orbital Calculations ◽  
Methyl Derivatives

The photoelectron spectra of the tautomeric 1,2,3,- and 1,2,4-triazole and 1,2,3,4-tetrazole systems have been compared with the corresponding N-methyl derivatives. The dominant tautomers in the gas phase have been identified as 2 H-1,2,3-triazole, 1 H-1,2,4-triazole and 2H-tetrazole.Full optimisation of the equilibrium geometry by ab initio molecular orbital methods leads to the same conclusions, for relative stability of the tautomers in each of the triazoles, but the calculations wrongly predict the tetrazole tautomerism.

Rotation about the C—N bond in formamide: an ab initio molecular orbital study of structure and energetics in the gas phase and in solution

1993 ◽  
Vol 89 (15) ◽  
pp. 2631-2635 ◽  
Author(s):  
Neil A. Burton ◽  
Shirley S-L. Chiu ◽  
Mark M. Davidson ◽  
Darren V. S. Green ◽  
Ian H. Hillier ◽  
...  
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Molecular Orbital Study ◽  
Orbital Study
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