scholarly journals The origin of unequal bond lengths in the C̃1B2 state of SO2: Signatures of high-lying potential energy surface crossings in the low-lying vibrational structure

2016 ◽  
Vol 144 (14) ◽  
pp. 144313 ◽  
Author(s):  
G. Barratt Park ◽  
Jun Jiang ◽  
Robert W. Field
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Vibrational Structure ◽  
Bond Lengths ◽  
Surface Crossings

Potential energy surface crossings in organic photochemistry

1996 ◽  
Vol 25 (5) ◽  
pp. 321 ◽  
Author(s):  
Fernando Bernardi ◽  
Massimo Olivucci ◽  
Michael A. Robb
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Organic Photochemistry ◽  
Surface Crossings

scholarly journals Ab Initio Ro-Vibrational Structure of the C2? Isotopes of H2O+

1992 ◽  
Vol 45 (5) ◽  
pp. 651 ◽  
Author(s):  
F Wang ◽  
EI von Nagy-Felsobuki
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Force Field ◽  
Ab Initio ◽  
Excellent Agreement ◽  
Energy Surface ◽  
Variational Calculation ◽  
Vibrational Structure ◽  
Vibrational States ◽  
Normal Coordinate

The ro-vibrational structures of the C2" isotopes ofH20+ have been calculated from variational solution of the normal coordinate Eckart-Watson Hamiltonian. The calculations use the discrete ab initio potential energy surface of Weis et al. (1989). Where comparisons can be made, the assignment of the vibrational states is in excellent agreement with experiment and with the ab initio variational calculation of Weis et al., who utilised a different force field and an internal coordinate nuclear Hamiltonian (instead of the Eckart-Watson amiltonian). Furthermore, the calculated rotational levels of the ground and the first excited vibrational states of H20+ and D20+ are in excellent agreement with experiment.

The potential energy surface and vibrational structure of C3H−

2001 ◽  
Vol 115 (8) ◽  
pp. 3664-3672 ◽  
Author(s):  
Nicholas M. Lakin ◽  
Majdi Hochlaf ◽  
Gilberte Chambaud ◽  
Pavel Rosmus
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Vibrational Structure
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