Excited-State Ab Initio Calculations and Multidimensional Franck−Condon Simulations on Guanine

2006 ◽  
Vol 110 (48) ◽  
pp. 13045-13057 ◽  
Author(s):  
Igor Pugliesi ◽  
Klaus Müller-Dethlefs
Keyword(s):  
Excited State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Franck Condon

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.

Ab initio calculations on low-lying electronic states of SnCl2−and Franck–Condon simulation of its photodetachment spectrum

2008 ◽  
Vol 10 (6) ◽  
pp. 834-843 ◽  
Author(s):  
Edmond P. F. Lee ◽  
John M. Dyke ◽  
Daniel K. W. Mok ◽  
Wan-ki Chow ◽  
Foo-tim Chau
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic States ◽  
Franck Condon ◽  
Photodetachment Spectrum

π-π∗ vibronic spectrum of ethylene from ab initio calculations of the Franck-Condon factors

1996 ◽  
Vol 258 (1-2) ◽  
pp. 53-62 ◽  
Author(s):  
Alexander M. Mebel ◽  
Yit-Tsong Chen ◽  
Sheng-Hsien Lin
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibronic Spectrum ◽  
Condon Factors ◽  
Franck Condon

Ab initio calculations and Franck–Condon analysis of photoelectron spectroscopy of CH3OO− and CD3OO−

2009 ◽  
Vol 897 (1-3) ◽  
pp. 17-21 ◽  
Author(s):  
Renzhong Li ◽  
Chengfeng Liu ◽  
Chunchun Wang ◽  
Lixin Ning ◽  
Jun Liang ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Franck Condon

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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