Ab initio study of the electronic spectrum of peroxyacetyl nitrate

2004 ◽  
Vol 121 (13) ◽  
pp. 6298-6301 ◽  
Author(s):  
Joseph S. Francisco ◽  
Yumin Li
Keyword(s):  
Ab Initio ◽  
Electronic Spectrum ◽  
Ab Initio Study ◽  
Peroxyacetyl Nitrate

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 the electronic spectrum of the CH3OCH2 radical

1999 ◽  
Vol 110 (9) ◽  
pp. 4410-4412 ◽  
Author(s):  
Ruifeng Liu ◽  
M. M. Maricq ◽  
Yumin Li ◽  
Joseph S. Francisco
Keyword(s):  
Ab Initio ◽  
Electronic Spectrum ◽  
Ab Initio Study

Ab Initio Study of the Electronic Spectrum of B2H2

1997 ◽  
Vol 182 (2) ◽  
pp. 280-294 ◽  
Author(s):  
Miljenko Perić ◽  
Bojana Ostojić ◽  
Bernd Engels
Keyword(s):  
Ab Initio ◽  
Electronic Spectrum ◽  
Ab Initio Study

Ab initio study of the electronic spectrum of the SF2 radical

1994 ◽  
Vol 220 (1-2) ◽  
pp. 109-116 ◽  
Author(s):  
Z.-L. Cai ◽  
J.-L. Bai
Keyword(s):  
Ab Initio ◽  
Electronic Spectrum ◽  
Ab Initio Study

An ab initio study of the electronic spectrum of dichlorocarbene CCl2

1985 ◽  
Vol 117 (3) ◽  
pp. 295-300 ◽  
Author(s):  
Minh Tho Nguyen ◽  
Mary C. Kerins ◽  
Anthony F. Hegarty ◽  
Noel J. Fitzpatrick
Keyword(s):  
Ab Initio ◽  
Electronic Spectrum ◽  
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.

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