Ab Initio Calculations of Excited-State Potential Surfaces of Polyatomic Molecules

1982 ◽  
pp. 1-39 ◽  
Author(s):  
ERNEST R. DAVIDSON ◽  
LARRY E. McMURCHIE
Keyword(s):  
Excited State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Polyatomic Molecules ◽  
Potential Surfaces ◽  
State Potential

Photodissociation of CO−3: Product kinetic energy measurements as a probe of excited state potential surfaces and dissociation dynamics

1990 ◽  
Vol 92 (10) ◽  
pp. 5935-5943 ◽  
Author(s):  
Joseph T. Snodgrass ◽  
Coleen M. Roehl ◽  
Petra A. M. van Koppen ◽  
William E. Palke ◽  
Michael T. Bowers
Keyword(s):  
Excited State ◽  
Kinetic Energy ◽  
Potential Surfaces ◽  
Dissociation Dynamics ◽  
State Potential

A comprehensive study of cold protonated tyramine: UV photodissociation experiments and ab initio calculations

2015 ◽  
Vol 17 (39) ◽  
pp. 25854-25862 ◽  
Author(s):  
Michel Broquier ◽  
Satchin Soorkia ◽  
Gilles Grégoire
Keyword(s):  
Excited State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Laser Spectroscopy ◽  
Comprehensive Study

Excited state properties of cold protonated ions are revealed by a combination of laser spectroscopy and ab initio calculations.

Ammonia oxide. I. Geometry and stability

1976 ◽  
Vol 29 (2) ◽  
pp. 231 ◽  
Author(s):  
BT Hart
Keyword(s):  
Excited State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Bond Length ◽  
Ground State ◽  
Tautomeric Form ◽  
Potential Curve ◽  
Repulsive Potential ◽  
Means Of Production

Ab initio calculations, utilizing Gaussian lobe functions, are reported for the molecule ammonia oxide, NH3O. Results indicate that ammonia oxide has a bound ground state, an abnormally long NO bond length (169 pm) and is 125.9 kJ mol-1 less stable than the tautomeric form hydroxylamine, NH2OH. Possible means of production of the molecule are discussed. The 3E excited state of ammonia oxide was found to have a repulsive potential curve. Possible reasons for this instability are advanced.

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