scholarly journals Accurate ab initio vibrational energies of methyl chloride

2015 ◽  
Vol 142 (24) ◽  
pp. 244306 ◽  
Author(s):  
Alec Owens ◽  
Sergei N. Yurchenko ◽  
Andrey Yachmenev ◽  
Jonathan Tennyson ◽  
Walter Thiel
Keyword(s):  
Ab Initio ◽  
Methyl Chloride ◽  
Vibrational Energies

Exact vibrational energies of non-rotating H2O and D2O using an accurate ab initio potential

1988 ◽  
Vol 150 (3-4) ◽  
pp. 269-274 ◽  
Author(s):  
Joel M. Bowman ◽  
Andrzej Wierzbicki ◽  
Jose Zúñiga
Keyword(s):  
Ab Initio ◽  
Vibrational Energies

Ab initio potential energy surface and vibrational energies of Li3−

1997 ◽  
Vol 269 (1-2) ◽  
pp. 138-144 ◽  
Author(s):  
Feng Wang ◽  
Frederick R.W. McCourt ◽  
Ellak I. Von Nagy-Felsobuki
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Vibrational Energies

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+.

A global ab initio potential for HCN/HNC, exact vibrational energies, and comparison for experiment

1992 ◽  
Vol 198 (6) ◽  
pp. 563-569 ◽  
Author(s):  
Joseph A. Bentley ◽  
Joel M. Bowman ◽  
Bela Gazdy ◽  
Timothy J. Lee ◽  
Christopher E. Dateo
Keyword(s):  
Ab Initio ◽  
Vibrational Energies
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