Ab initio based potential energy surfaces, microwave spectrum, and scattering cross section of the ground state Ne–Cl2 system

1998 ◽  
Vol 109 (4) ◽  
pp. 1271-1284 ◽  
Author(s):  
F. Y. Naumkin ◽  
F. R. W. McCourt
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Cross Section ◽  
Ground State ◽  
Potential Energy Surfaces ◽  
Microwave Spectrum ◽  
Scattering Cross Section ◽  
Scattering Cross ◽  
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.

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

An ab initio study of the potential energy surfaces for the collision between a Cs atom and an I2 molecule

2004 ◽  
Vol 82 (7) ◽  
pp. 1216-1222
Author(s):  
Xiaomin Sun ◽  
Dacheng Feng ◽  
Zhengting Cai ◽  
Wensheng Bian
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Cross Section ◽  
Potential Energy Surfaces ◽  
Ion Pair ◽  
Pair Formation ◽  
Nonadiabatic Coupling ◽  
Formation Cross Section ◽  
Ion Pair Formation ◽  
Energy Surfaces

For the Cs + I2 collision system, a systematic theoretical study is first reported using the ab initio method. Three of eight possible channels are considered. The nonadiabatic coupling between the covalent state and the ionic one is calculated from different angles, especially the T-shape collision. The complete ion-pair formation potential energy surfaces of the T-shape collision in two electronic states (ionic 2B2 state and covalent 2A1 state) and the reactive surface of the linear collision are constructed at the QCISD(T)/SDD level. The main features of potential energy surfaces, such as the minimum energy reaction path, the crossing radius (Rc), and energy minimum geometries, are analyzed. The cross section of this titled system is calculated based on the harpoon mechanism and compared with the available experimental data and those obtained for the M + I2 (M = Li, Na) systems.Key words: ab initio two-state potential energy surfaces, nonadiabatic coupling, ion-pair formation, cross section.

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
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