Valence‐Bond Calculations of Triplet‐State Energies and Spin Densities of Unsaturated Organic Molecules

1967 ◽  
Vol 47 (10) ◽  
pp. 3831-3836 ◽  
Author(s):  
Michael Barfield
Keyword(s):  
Triplet State ◽  
Organic Molecules ◽  
Valence Bond ◽  
Spin Densities

SPIN DENSITY OF SPIN-FREE VALENCE BOND WAVE FUNCTIONS AND ITS IMPLEMENTATION IN VB2000

2008 ◽  
Vol 07 (04) ◽  
pp. 853-867 ◽  
Author(s):  
JIABO LI ◽  
BRIAN J. DUKE ◽  
THOMAS M. KLAPÖTKE ◽  
ROY MCWEENY
Keyword(s):  
Spin Density ◽  
Valence Bond ◽  
Wave Functions ◽  
Free Valence ◽  
Group Function ◽  
Allyl Radical ◽  
The 1960S ◽  
Spin Density Calculation ◽  
New Formulation ◽  
Spin Densities

The expressions for computing the spin density of spin-free valence bond wave functions are derived based on the bonded tableaux approach. The new expressions, although similar to the original forms given by Cooper and McWeeny in the 1960s, are simpler and thus easier for coding. The new formulation was implemented in VB2000, an ab initio valence bond program based on algebrant algorithm and group function theory. The spin density calculation for multi-group VB wave functions is also briefly discussed. As examples of applications, the spin densities of allyl radical and diazide anion [Formula: see text] were computed at different VB levels.

Measurements of energy gap at the level anti-crossing region of the photo-excited triplet state of organic molecules

2000 ◽  
Vol 331 (5-6) ◽  
pp. 489-496 ◽  
Author(s):  
Tran-Chin Yang ◽  
David J. Sloop ◽  
S.I. Weissman ◽  
Tien-Sung Lin
Keyword(s):  
Triplet State ◽  
Organic Molecules ◽  
Energy Gap ◽  
Excited Triplet State ◽  
Excited Triplet
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