Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer

2009 ◽  
Vol 130 (14) ◽  
pp. 144314 ◽  
Author(s):  
Alex Shank ◽  
Yimin Wang ◽  
Alexey Kaledin ◽  
Bastiaan J. Braams ◽  
Joel M. Bowman
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Ir Spectrum ◽  
Potential Energy Surfaces ◽  
Water Dimer ◽  
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+.

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

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

scholarly journals Global ab initio potential energy surfaces for the O2(Σ3g−)+O2(Σ3g−) interaction

2010 ◽  
Vol 133 (12) ◽  
pp. 124311 ◽  
Author(s):  
Massimiliano Bartolomei ◽  
Estela Carmona-Novillo ◽  
Marta I. Hernández ◽  
José Campos-Martínez ◽  
Ramón Hernández-Lamoneda
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

Intermolecular potential energy surfaces and spectra of Ne–HCN complex from ab initio calculations

2001 ◽  
Vol 114 (2) ◽  
pp. 764 ◽  
Author(s):  
Garold Murdachaew ◽  
Alston J. Misquitta ◽  
Robert Bukowski ◽  
Krzysztof Szalewicz
Keyword(s):  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Intermolecular Potential ◽  
Energy Surfaces
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