Ab initio‐discrete variable representation calculation of vibrational energy levels

1996 ◽  
Vol 105 (18) ◽  
pp. 7986-7994 ◽  
Author(s):  
Esa Kauppi
Keyword(s):  
Ab Initio ◽  
Vibrational Energy ◽  
Energy Levels ◽  
Discrete Variable ◽  
Discrete Variable Representation ◽  
Vibrational Energy Levels ◽  
Variable Representation

Ab Initio Calculations of Vibrational Energy Levels and Transition Dipole Moments of CO2 Molecules

2008 ◽  
Author(s):  
Zhi Liang ◽  
Hai-Lung Tsai
Keyword(s):  
Ab Initio ◽  
Vibrational Energy ◽  
Molecular Spectroscopy ◽  
Dipole Moments ◽  
Energy Levels ◽  
Wave Functions ◽  
Molecular Vibration ◽  
Transition Dipole ◽  
Transition Dipole Moments ◽  
Vibrational Energy Levels

Ab initio MD simulation of laser-matter interactions is a hot area in the study of the mechanisms of photo-dissociation, photo-ionization and laser induced chemical reactions. The major problems in the study of laser-molecule interactions are to determine the energies and wave functions of molecular vibration states and the molecular transition dipole moments. An efficient method is presented to calculate the intramolecular potential energies and electrical dipole moments of CO2 molecules at the electronic ground state by solving the Kohn-Sham (KS) equation for a total of 101,992 nuclear configurations. The Projector-Augmented Wave (PAW) exchange-correlation potential functionals and Plane Wave (PW) basis functions were used in solving the KS equation. The calculated intra-molecular potential function was then included in the pure vibrational Schro¨dinger equation to determine the vibrational energy eigen values and eigen functions. The vibrational wave functions combined with the calculated dipole moment function were used to determine the transition dipole moments. The calculated results have a good agreement with experimental values. These results can be further used to determinations of molecular spectroscopy and laser absorption coefficients.

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+.

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