CVRQD ab initio ground-state adiabatic potential energy surfaces for the water molecule

2006 ◽  
Vol 125 (20) ◽  
pp. 204307 ◽  
Author(s):  
Paolo Barletta ◽  
Sergei V. Shirin ◽  
Nikolai F. Zobov ◽  
Oleg L. Polyansky ◽  
Jonathan Tennyson ◽  
...  
Keyword(s):  
Water Molecule ◽  
Potential Energy ◽  
Ab Initio ◽  
Ground State ◽  
Potential Energy Surfaces ◽  
Adiabatic Potential ◽  
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.

New ab initio adiabatic potential energy surfaces and bound state calculations for the singlet ground X̃1A1 and excited C̃1B2(21A′) states of SO2

2016 ◽  
Vol 144 (17) ◽  
pp. 174301 ◽  
Author(s):  
Jacek Kłos ◽  
Millard H. Alexander ◽  
Praveen Kumar ◽  
Bill Poirier ◽  
Bin Jiang ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Bound State ◽  
Adiabatic Potential ◽  
Energy Surfaces

Modeling of clusters I. Ab initio and analytical potential energy surfaces for the ground state and two lowest excited states of

2007 ◽  
Vol 342 (1-3) ◽  
pp. 64-70 ◽  
Author(s):  
Ivana Paidarová ◽  
Rudolf Polák ◽  
Barbora Paulíková ◽  
František Karlický ◽  
Karel Oleksy ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Excited States ◽  
Ground State ◽  
Potential Energy Surfaces ◽  
Analytical Potential ◽  
Energy Surfaces
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