Ab initio study of the electronic spectrum of C2H2+: Investigation of structure of spectra involving low-lying doublet electronic states

1998 ◽  
Vol 109 (8) ◽  
pp. 3086-3095 ◽  
Author(s):  
Miljenko Perić ◽  
Bojana Ostojić ◽  
Bernd Engels
Keyword(s):  
Ab Initio ◽  
Electronic Spectrum ◽  
Electronic States ◽  
Ab Initio Study

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.

Ab initio study of the low-lying electronic states of the C2− anion

2016 ◽  
Vol 1079 ◽  
pp. 57-63 ◽  
Author(s):  
Weixin Shi ◽  
Chuanliang Li ◽  
Huiyan Meng ◽  
Jilin Wei ◽  
Lunhua Deng ◽  
...  
Keyword(s):  
Ab Initio ◽  
Electronic States ◽  
Ab Initio Study

scholarly journals Ab Initio Study of Ground-state CS Photodissociation via Highly Excited Electronic States

2019 ◽  
Vol 882 (2) ◽  
pp. 86 ◽  
Author(s):  
Zhongxing Xu ◽  
Nan Luo ◽  
S. R. Federman ◽  
William M. Jackson ◽  
Cheuk-Yiu Ng ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ground State ◽  
Electronic States ◽  
Ab Initio Study ◽  
Excited Electronic States

Ab initio study of the electronic spectrum of the PO2 radical

1996 ◽  
Vol 255 (4-6) ◽  
pp. 350-356 ◽  
Author(s):  
Z.-L. Cai ◽  
Gerhard Hirsch ◽  
Robert J. Buenker
Keyword(s):  
Ab Initio ◽  
Electronic Spectrum ◽  
Ab Initio Study

Ab initio study of nonadiabatic coupling matrix elements between excited 22A′ and 32A′ electronic states of C2H

2001 ◽  
Vol 336 (1-2) ◽  
pp. 135-142 ◽  
Author(s):  
Alexander M. Mebel ◽  
Michael Baer ◽  
Victor M. Rozenbaum ◽  
Sheng H. Lin
Keyword(s):  
Ab Initio ◽  
Electronic States ◽  
Matrix Elements ◽  
Ab Initio Study ◽  
Coupling Matrix ◽  
Nonadiabatic Coupling

Two-Dimensional H2O−Cl2and H2O−Br2Potential Surfaces:  An Ab Initio Study of Ground and Valence Excited Electronic States

2008 ◽  
Vol 112 (1) ◽  
pp. 89-96 ◽  
Author(s):  
Ramón Hernández-Lamoneda ◽  
Victor Hugo Uc Rosas ◽  
Margarita I. Bernal Uruchurtu ◽  
Nadine Halberstadt ◽  
Kenneth C. Janda
Keyword(s):  
Ab Initio ◽  
Electronic States ◽  
Two Dimensional ◽  
Ab Initio Study ◽  
Excited Electronic States

Ab Initio Study of Electronic States of Astrophysically Important Molecules

2016 ◽  
Vol 59 (4) ◽  
pp. 536-543 ◽  
Author(s):  
R. R. Valiev ◽  
A. A. Berezhnoy ◽  
B. F. Minaev ◽  
V. E. Chernov ◽  
V. N. Cherepanov
Keyword(s):  
Ab Initio ◽  
Electronic States ◽  
Ab Initio Study
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