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+.

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

scholarly journals New ab Initio Potential Energy Surfaces for the Renner-Teller Coupled 11A′ and 11A′′ States of CH2

2012 ◽  
Vol 2012 ◽  
pp. 1-12 ◽  
Author(s):  
Haitao Ma ◽  
Chunfang Zhang ◽  
Zhijun Zhang ◽  
Xiaojun Liu ◽  
Wensheng Bian
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Energy Levels ◽  
Electronic States ◽  
Nonlinear Least Squares ◽  
Basis Set ◽  
Least Squares Fit ◽  
Three Body ◽  
Energy Surfaces

New ab initio potential energy surfaces (PESs) for the two lowest-lying singlet 11A′ and 11A′′ electronic states of CH2, coupled by the Renner-Teller (RT) effect and meant for the spectroscopic study, are presented. The surfaces are constructed using a dual-level strategy. The internally contracted multireference configuration interaction calculations with the Davidson correction, using the aug-cc-pVQZ basis set, are employed to obtain 3042 points at the lower level. The core and core-valence correlation effects are taken into account in the ab initio calculations with a modified optimized aug-cc-pCVQZ basis set for the higher-level points. The analytical representations of these PESs, with the inclusion of the nonadiabatic RT terms, are obtained by the nonlinear least-squares fit of the calculated points to three-body expansion. Quantum dynamical calculations are performed on these PESs, and the computed vibronic energy levels for the two singlet electronic states are in excellent agreement with experiment.

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