scholarly journals Ab initio calculations on SF2 and its low-lying cationic states: Anharmonic Franck-Condon simulation of the uv photoelectron spectrum of SF2

2006 ◽  
Vol 125 (10) ◽  
pp. 104304 ◽  
Author(s):  
Edmond P. F. Lee ◽  
Daniel K. W. Mok ◽  
Foo-tim Chau ◽  
John M. Dyke
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Photoelectron Spectrum ◽  
Franck Condon

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

Ab Initio Calculations and Franck-Condon Simulation of the Absorption Spectra of GeCl2 Including Anharmonicity

ChemPhysChem ◽  
2005 ◽  
Vol 6 (4) ◽  
pp. 719-731 ◽  
Author(s):  
Daniel K. W. Mok ◽  
Foo-tim Chau ◽  
Edmond P. F. Lee ◽  
John M. Dyke
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Absorption Spectra ◽  
Franck Condon

Evidence For a Water-Stabilised Ion Radical Complex: Photoelectron Spectroscopy and Ab Initio Calculations

2020 ◽  
Vol 73 (8) ◽  
pp. 693
Author(s):  
Timothy R. Corkish ◽  
Christian T. Haakansson ◽  
Allan J. McKinley ◽  
Duncan A. Wild
Keyword(s):  
Water Molecule ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Unpaired Electron ◽  
Photoelectron Spectroscopy ◽  
Radical Anion ◽  
Photoelectron Spectrum ◽  
The Other ◽  
Spin Orbit ◽  
Anion Complex

A photoelectron spectrum corresponding to an unknown 174m/z anion complex has been recorded. Initially believed to be I−…CH3CH2OH (173m/z), the spectrum has been assigned as belonging to that of an I−…H2O…CH3CH2 radical anion complex. The major peaks in the photoelectron spectrum occur at 3.54eV and 4.48eV as the 2P3/2 and 2P1/2 spin-orbit states of iodine respectively. Ab initio calculations were performed in order to rationalise the existence of the complex, with all structures converging to a ‘ring-like’ geometry, with the iodide anion bound to both the water molecule as well as a hydrogen of the ethyl radical, with the other hydrogen of water bound to the unpaired electron site of the ethyl. Simulated vertical detachment energies of 3.59eV and 4.53eV were found to be in agreement with the experimental results.

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