Nonparameterized molecular orbital calculations and photoelectron spectroscopy of open- and closed-shell M(IV) M(.eta.5-C5H5)2L2 complexes

1975 ◽  
Vol 97 (22) ◽  
pp. 6433-6441 ◽  
Author(s):  
Jeffrey L. Petersen ◽  
Dennis L. Lichtenberger ◽  
Richard F. Fenske ◽  
Lawrence F. Dahl
Keyword(s):  
Molecular Orbital ◽  
Photoelectron Spectroscopy ◽  
Closed Shell ◽  
Molecular Orbital Calculations

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.

The molecular energy levels of the azoles: A study by photoelectron spectroscopy and ab initio molecular orbital calculations

Tetrahedron ◽  
1973 ◽  
Vol 29 (14) ◽  
pp. 2173-2181 ◽  
Author(s):  
S. Cradock ◽  
R.H. Findlay ◽  
M.H. Palmer
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Photoelectron Spectroscopy ◽  
Energy Levels ◽  
Molecular Orbital Calculations

ChemInform Abstract: ELECTRONIC STRUCTURE OF DIAZOCYCLOPENTADIENE, A STUDY USING LOW AND HIGH ENERGY PHOTOELECTRON SPECTROSCOPY AND AB INITIO MOLECULAR ORBITAL CALCULATIONS

1974 ◽  
Vol 5 (29) ◽  
Author(s):  
LEON J. AARONS ◽  
JOSEPH A. CONNOR ◽  
IAN H. HILLIER ◽  
MARILYN SCHWARZ ◽  
D. ROBERT LLOYD
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Photoelectron Spectroscopy ◽  
High Energy ◽  
Molecular Orbital Calculations

scholarly journals Study of Pentafluoroethane and its Thermal Decomposition Using UV Photoelectron Spectroscopy and Ab Initio Molecular Orbital Calculations

2010 ◽  
Vol 114 (4) ◽  
pp. 1816-1825 ◽  
Author(s):  
G. Copeland ◽  
E. P. F. Lee ◽  
J. M. Dyke ◽  
W. K. Chow ◽  
D. K. W. Mok ◽  
...  
Keyword(s):  
Thermal Decomposition ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Photoelectron Spectroscopy ◽  
Molecular Orbital Calculations ◽  
Uv Photoelectron Spectroscopy
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