The lowest-lying excited singlet and triplet electronic states of propanal: an ab initio molecular orbital investigation of the potential energy surfaces

2004 ◽  
Vol 6 (4) ◽  
pp. 688 ◽  
Author(s):  
Mark. A. Buntine ◽  
Chansik Lee ◽  
Gregory F. Metha
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Potential Energy Surfaces ◽  
Electronic States ◽  
Excited Singlet ◽  
Energy Surfaces

Coupled ab initio potential energy surfaces for the two lowest 2A′ electronic states of the C2H molecule

2000 ◽  
Vol 98 (23) ◽  
pp. 1925-1938 ◽  
Author(s):  
M. BOGGIO-PASQUA ◽  
A. I. VORONIN ◽  
PH. HALVICK ◽  
J.-C. RAYEZ ◽  
A. J. C. VARANDAS
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Electronic States ◽  
Energy Surfaces

scholarly journals Quantum Organic Photochemistry. IV. The Photoisomerization of Diimide and Azoalkanes

1973 ◽  
Vol 51 (18) ◽  
pp. 3097-3101 ◽  
Author(s):  
N. Colin Baird ◽  
Jerrald R. Swenson
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Ground State ◽  
Potential Energy Surfaces ◽  
Plane Motion ◽  
Substituent Group ◽  
Significant Barrier ◽  
Energy Surfaces ◽  
Π State

Potential energy surfaces for the isomerization of diimide and azomethane in the ground, 1(n,π*),3 (n,π*), and 3(π,π*) states have been calculated by ab initio molecular orbital methods. Two mechanisms are considered in detail, the first involving in-plane motion of the substituent group and the second involving twisting about the N—N bond. The first mechanism is preferred for the ground and 3(π,π*) states, whereas the second mechanism is preferred for the (n,π*) states. A significant barrier to rotation is predicted for the 3(π,π*) state. The vibrationally-relaxed (twisted) lowest triplet of diimide is predicted to lie 36 kcal mol−1 above the ground state.

Sign in / Sign up

Export Citation Format

Share Document