Structure of the nitrosomethane molecule (CH3NO) in the ground electronic state: Testing of ab initio methods for the description of potential energy surface

2003 ◽  
Vol 96 (3) ◽  
pp. 193-201 ◽  
Author(s):  
Eugeniy K. Dolgov ◽  
Vadim A. Bataev ◽  
Igor A. Godunov
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Electronic State ◽  
Energy Surface ◽  
Ground Electronic State ◽  
State Testing ◽  
Ab Initio Methods

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

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.

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