Photodissociation dynamics of HNF. I. Ab initio calculation of global potential energy surfaces, vibrational energies, and wave functions

1998 ◽  
Vol 109 (17) ◽  
pp. 7137-7146
Author(s):  
Wei-Hai Fang ◽  
Sigrid Peyerimhoff ◽  
Christian Beck ◽  
Heiner Flöthmann ◽  
Reinhard Schinke ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Potential Energy Surfaces ◽  
Wave Functions ◽  
Vibrational Energies ◽  
Energy Surfaces

Vibrational energies for NH3 based on high level ab initio potential energy surfaces

2002 ◽  
Vol 117 (24) ◽  
pp. 11265-11276 ◽  
Author(s):  
Hai Lin ◽  
Walter Thiel ◽  
Sergei N. Yurchenko ◽  
Miguel Carvajal ◽  
Per Jensen
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Vibrational Energies ◽  
High Level ◽  
Energy Surfaces

Vibrational energies of H3+ and Li3+ based on the diatomics-in-molecules potentials

1986 ◽  
Vol 51 (10) ◽  
pp. 2057-2062 ◽  
Author(s):  
Jan Vojtík ◽  
Vladimír Špirko ◽  
Per Jensen
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Vibrational Energy ◽  
Energy Levels ◽  
Vibrational Motion ◽  
Variational Calculations ◽  
Vibrational Energies ◽  
Vibrational Energy Levels ◽  
Energy Surfaces

The present publication reports variational calculations of the vibrational energy levels for H3+, D3+, 6Li3+, and 7Li3+, starting from potential energy surfaces generated by the DIM scheme. The vibrational energies obtained agree semiquantitatively with those based on the best ab initio potentials available. The results seem to indicate that an analogous approach might be useful in describing the vibrational motion of heavier alkali cluster cations A3+.

Ab initio calculation of potential energy surfaces and spectroscopic properties of H2S and H3S+

1986 ◽  
Vol 85 (9) ◽  
pp. 5107-5116 ◽  
Author(s):  
P. Botschwina ◽  
A. Zilch ◽  
H.‐J. Werner ◽  
P. Rosmus ◽  
E.‐A. Reinsch
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Potential Energy Surfaces ◽  
Spectroscopic Properties ◽  
Energy Surfaces

High-level ab initio potential energy surfaces and vibrational energies of H2CS

2011 ◽  
Vol 135 (7) ◽  
pp. 074302 ◽  
Author(s):  
Andrey Yachmenev ◽  
Sergei N. Yurchenko ◽  
Tristan Ribeyre ◽  
Walter Thiel
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Vibrational Energies ◽  
High Level ◽  
Energy Surfaces
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