K. Kimura, S. Katsumata, Y. Achiba, T. Yamazaki and S. Iwata: Handbook of He Photoelectron Spectra of Fundamental Organic Molecules. Ionization Energies, Ab Initio Assignments, and Valence Electronic Structure for 200 Molecules. Japan Scientific Societies

1982 ◽  
Vol 86 (3) ◽  
pp. 266-266 ◽  
Author(s):  
H. Bock
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Organic Molecules ◽  
Photoelectron Spectra ◽  
Scientific Societies ◽  
Ionization Energies ◽  
Valence Electronic Structure

A study of the vacuum pyrolysis of 1,2,3-benzotriazines. The Hel ultraviolet photoelectron spectra of benzazete and o-benzyne

1995 ◽  
Vol 73 (1) ◽  
pp. 146-149 ◽  
Author(s):  
Nick Henry Werstiuk ◽  
Chandra Deo Roy ◽  
Jiangong Ma
Keyword(s):  
Heat Source ◽  
Ab Initio ◽  
Photoelectron Spectra ◽  
Equilibrium Geometry ◽  
Ionization Energies ◽  
Vacuum Pyrolysis ◽  
Ab Initio Hf

A CW CO2 laser is used as a directed heat source to carry out the vacuum pyrolysis of 1,2,3-benzo-triazine (1a) and 4-methyl-1,2,3-benzotriazine (1b). We report the first HeI photoelectron (pe) spectrum of benzazete (2a), which correlates with ionization energies calculated with HAM/3 using an equilibrium geometry obtained at the ab initio HF/6-31G** level of the theory. The pe spectrum of o-benzyne (3) obtained in this study correlates with the spectrum published by Zhang and Chen, but not with the spectra reported in two earlier publications. Keywords: 1,2,3-benzotriazines, vacuum pyrolysis, HeI ultraviolet photoelectron spectra, benzazete, benzyne.

scholarly journals Valence electronic structure of [EMIM][B(CN)4]: ion-pair vs. bulk description

RSC Advances ◽  
2019 ◽  
Vol 9 (57) ◽  
pp. 33140-33146 ◽  
Author(s):  
I. Kuusik ◽  
M. Berholts ◽  
J. Kruusma ◽  
A. Tõnisoo ◽  
E. Lust ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Electronic Structure ◽  
Ab Initio ◽  
Photoelectron Spectrum ◽  
Ion Pair ◽  
Calculation Methods ◽  
Valence Electronic Structure

The ultraviolet photoelectron spectrum of the [EMIM][B(CN)4] ionic liquid was recorded and simulated using different ab initio ion-pair and bulk calculation methods.

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