Reinterpreting the vibrational structure in the electronic spectrum of the propargyl cation (H2C3H+) using an efficient and accurate quantum model

2021 ◽  
Vol 154 (4) ◽  
pp. 044308
Author(s):  
Zheming Ouyang ◽  
Changjian Xie
Keyword(s):  
Electronic Spectrum ◽  
Vibrational Structure ◽  
Quantum Model

scholarly journals Ab initio study of the electronic spectrum of BeO

1999 ◽  
Vol 64 (12) ◽  
pp. 721-735 ◽  
Author(s):  
Ivana Adamovic ◽  
Maja Parac ◽  
Michael Hanrath ◽  
Miljenko Peric
Keyword(s):  
Energy Range ◽  
Ab Initio ◽  
Electronic Spectrum ◽  
Quantum Chemical ◽  
Electronic States ◽  
Vibrational Structure ◽  
Ab Initio Method ◽  
Ab Initio Study

Low-lying singlet and triplet electronic states of the BeO molecule are calculated by means of the quantum chemical ab initio method. It was found that all states in the energy range from 0 to 50000 cm-1 are of valence character. Particular attention was paid to the investigation of the dissociative behavior of the states considered. The vibrational structure of the A 1P ? X1S and B 1S+ ? X1S+ spectral systems was calculated.

Electronic spectrum of the pentathiazyl cation

1973 ◽  
Vol 38 (4) ◽  
pp. 998-1002 ◽  
Author(s):  
R. Zahradník ◽  
A. J. Banister ◽  
H. G. Clarke
Keyword(s):  
Electronic Spectrum

Isotope effects in the electronic spectrum ofS+andSe+in silicon

2004 ◽  
Vol 69 (8) ◽  
Author(s):  
B. Pajot ◽  
B. Clerjaud ◽  
M. D. McCluskey
Keyword(s):  
Electronic Spectrum ◽  
Isotope Effects
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