Franck–Condon simulation of the photoelectron spectrum of AsF2 and the photodetachment spectrum of AsF2− using ab initio calculations: Ionization energy and electron affinity of AsF2

2010 ◽  
Vol 12 (31) ◽  
pp. 9075 ◽  
Author(s):  
Daniel K. W. Mok ◽  
Edmond P. F. Lee ◽  
Foo-tim Chau ◽  
John M. Dyke
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Affinity ◽  
Ionization Energy ◽  
Photoelectron Spectrum ◽  
Franck Condon ◽  
Photodetachment Spectrum

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

scholarly journals Ab initio calculations on low-lying electronic states of SbO2− and Franck-Condon simulation of its photodetachment spectrum

2007 ◽  
Vol 127 (9) ◽  
pp. 094306
Author(s):  
Edmond P. F. Lee ◽  
John M. Dyke ◽  
Daniel K. W. Mok ◽  
Foo-tim Chau ◽  
Wan-ki Chow
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic States ◽  
Franck Condon ◽  
Photodetachment Spectrum

The Photoelectron Spectrum of 1-Bromonortricyclene

1985 ◽  
Vol 38 (1) ◽  
pp. 69 ◽  
Author(s):  
EW Della ◽  
PE Pigou ◽  
MK Livett ◽  
JB Peel
Keyword(s):  
Energy Range ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Density Of States ◽  
Ionization Energy ◽  
Photoelectron Spectrum ◽  
Valence Electron ◽  
Alkyl Halide ◽  
High Density ◽  
Molecular Orbital Calculations

The He I photoelectron spectrum of 1-bromotricyclo[2.2.1.02.6] heptane (1- bromonortricyclene ) is compared with that of the parent alkane . Extensive conjugation between bromine and alkane orbitals in the low ionization-energy range produces a complex band pattern which is adequately described by ab initio valence-electron molecular orbital calculations. Consequently 1-bromo-nortricyclene presents a rare example of an alkyl halide in which the halogen character is neither highly localized nor smeared over a high density of states.

A combined ab initio and Franck–Condon factor simulation study on the photodetachment spectrum of HfO2−

2008 ◽  
Vol 10 (48) ◽  
pp. 7270 ◽  
Author(s):  
Daniel K. W. Mok ◽  
Edmond P. F. Lee ◽  
Foo-tim Chau ◽  
John M. Dyke
Keyword(s):  
Ab Initio ◽  
Simulation Study ◽  
Condon Factor ◽  
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
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