Accurate ab initio based DMBE potential energy surface for the ground electronic state of N2H2

2009 ◽  
Vol 131 (4) ◽  
pp. 044309 ◽  
Author(s):  
L. A. Poveda ◽  
M. Biczysko ◽  
A. J. C. Varandas
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Electronic State ◽  
Energy Surface ◽  
Ground Electronic State

Ab initio properties and potential energy surface of the ground electronic state of BeHe2+

2006 ◽  
Vol 429 (1-3) ◽  
pp. 335-340 ◽  
Author(s):  
Alister J. Page ◽  
David J.D. Wilson ◽  
Ellak I. von Nagy-Felsobuki
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Electronic State ◽  
Energy Surface ◽  
Ground Electronic State

Ab initio Based DMBE Potential Energy Surface for the Ground Electronic State of the C2H Molecule

2010 ◽  
Vol 114 (7) ◽  
pp. 2655-2664 ◽  
Author(s):  
S. Joseph ◽  
A. J. C. Varandas
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Electronic State ◽  
Energy Surface ◽  
Ground Electronic State

Ab initio Potential Energy Surface for Ne–Li2 in Its Ground Electronic State

2019 ◽  
Vol 93 (3) ◽  
pp. 488-493
Author(s):  
Wang Yue ◽  
Gao Gan ◽  
Dong De Zhi ◽  
Pei Yue
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Electronic State ◽  
Energy Surface ◽  
Ground Electronic State

Ab initio potential energy surface for HeF2 in its ground electronic state

2005 ◽  
Vol 308 (3) ◽  
pp. 277-284 ◽  
Author(s):  
U. Lourderaj ◽  
N. Sathyamurthy
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Electronic State ◽  
Energy Surface ◽  
Ground Electronic State

scholarly journals Six-dimensional potential energy surface and rotation-vibration energy levels of HNCO in the ground electronic state

2019 ◽  
Vol 84 (8) ◽  
pp. 845-859
Author(s):  
Mirjana Mladenovic
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Electronic State ◽  
Energy Surface ◽  
Energy Levels ◽  
Ground Electronic State ◽  
Vibration Energy ◽  
Projection Scheme ◽  
State Mixing

A six-dimensional potential energy surface based on CCSD(T)/cc--pCVQZ ab initio energy points was developed for HNCO in the 1A??ground electronic state and used to calculate rotation?vibration energy levels for J?5. The barrier to linearity was computed to be 1834 cm-1 for the angle HNC and 336 cm-1 for the angle NCO. The fundamental transitions were obtained for the main form and four isotopic variants of HNCO. The state mixing v3/2v6 was identified with the help of an adiabatic projection scheme.

The aniline–argon van der Waals complex: ab initio second-order Møller–Plesset study of the potential energy surface in the ground electronic state

1999 ◽  
Vol 249 (2-3) ◽  
pp. 113-120 ◽  
Author(s):  
I. López-Tocón ◽  
J.C. Otero ◽  
M. Becucci ◽  
G. Pietraperzia ◽  
E. Castellucci
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Electronic State ◽  
Energy Surface ◽  
Van Der Waals ◽  
Second Order ◽  
Ground Electronic State ◽  
Van Der Waals Complex ◽  
Moller Plesset
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