Semiempirical Molecular Orbital Calculations. II. The Nonbonding Orbital, the Electronic Spectrum, and the Spin—Orbit Coupling in X2CO Molecules

1966 ◽  
Vol 45 (8) ◽  
pp. 2777-2784 ◽  
Author(s):  
D. G. Carroll ◽  
L. G. Vanquickenborne ◽  
S. P. McGlynn
Keyword(s):  
Electronic Spectrum ◽  
Molecular Orbital ◽  
Orbit Coupling ◽  
Molecular Orbital Calculations ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Semiempirical Molecular Orbital

An ab initio study of the electronic spectrum of Zn2 including spin–orbit coupling

2005 ◽  
Vol 311 (1-2) ◽  
pp. 35-44 ◽  
Author(s):  
K. Ellingsen ◽  
T. Saue ◽  
C. Pouchan ◽  
O. Gropen
Keyword(s):  
Ab Initio ◽  
Electronic Spectrum ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Ab Initio Study

Electronic Spectrum of the N80Se Molecule in the Region 2840–3200 Å

1971 ◽  
Vol 49 (15) ◽  
pp. 2033-2051 ◽  
Author(s):  
L. Harding ◽  
W. E. Jones ◽  
K. K. Yee ◽  
A. Jenouvrier ◽  
D. Daumont ◽  
...  
Keyword(s):  
Electronic Spectrum ◽  
Ground State ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Rotational Analysis ◽  
Coupling Constant ◽  
Molecular Constants ◽  
First Time

The vibrational and rotational analysis of 12 red degraded bands of N80Se, in the region 2800 to 3200 Å, is reported. These bands are attributed to two progressions, ν′ = 1 and ν′ = 2, of the subsystem C2Δ5/2–X2Π3/2 and to two progressions, ν′ = 0, of the system B2Σ–X2Π(a).Tables of molecular constants of the observed states are given. For the first time it has been possible to calculate the spin–orbit coupling constant, Aeff, of the ground state, X2Π(a).

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