A variational method for the calculation of rovibrational energy levels of triatomic molecules using a Hamiltonian in hyperspherical coordinates: Applications to H+3 and Na+3

1994 ◽  
Vol 100 (3) ◽  
pp. 2104-2117 ◽  
Author(s):  
Stuart Carter ◽  
Wilfried Meyer
Keyword(s):  
Variational Method ◽  
Energy Levels ◽  
Hyperspherical Coordinates ◽  
Triatomic Molecules

A variational method for the calculation of spin-rovibronic energy levels of triatomic molecules with three interacting electronic states

2000 ◽  
Vol 98 (21) ◽  
pp. 1697-1712 ◽  
Author(s):  
Stuart Carter ◽  
Nicholas C. Handy ◽  
Cristina Puzzarini ◽  
Riccardo Tarroni ◽  
Paolo Palmieri
Keyword(s):  
Variational Method ◽  
Energy Levels ◽  
Electronic States ◽  
Triatomic Molecules

Highly excited rovibrational states of small molecules

1990 ◽  
Vol 332 (1625) ◽  
pp. 329-341 ◽  
Keyword(s):  
First Principles ◽  
Energy Levels ◽  
Dipole Approximation ◽  
Rotational Spectrum ◽  
Discrete Variable Representation ◽  
Triatomic Molecules ◽  
Step Procedure ◽  
Variational Calculations ◽  
Rovibrational States ◽  
Variable Representation

The use of first principles variational calculations for the calculation of high-lying energy levels, wavefunctions and transition intensities for triatomic molecules is considered. Theoretical developments are considered, including the use of generalized internal coordinates, the use of a two-step procedure for rotationally excited systems and a finite element method known as the discrete variable representation. Illustrative calculations are presented including ones for H 2, LiCN and the Ar-N2 Van der Waals molecule. A first principles ‘rotational’ spectrum of H 2D+ is computed using states up to J = 30. The transition intensities in this spectrum are reproduced accurately in a frozen dipole approximation but are poorly represented by models that involve approximating the wavefunction.

scholarly journals Hyperfine structure of muonic mesomolecules tdµ, tpµ, dpµ in variational method

2019 ◽  
Vol 222 ◽  
pp. 03011
Author(s):  
A.V. Eskin ◽  
V.I. Korobov ◽  
A.P. Martynenko ◽  
V.V. Sorokin
Keyword(s):  
Variational Method ◽  
Hyperfine Structure ◽  
Vacuum Polarization ◽  
Energy Levels ◽  
Computer Code ◽  
Wave Functions ◽  
Matrix Elements ◽  
Gaussian Form ◽  
Stochastic Variational Method ◽  
The Matrix

The hyperfine structure of energy levels of muonic molecules tdµ, tpµ and dpµ is calculated on the basis of stochastic variational method. The basis wave functions are taken in the Gaussian form. The matrix elements of the Hamiltonian are calculated analytically. Vacuum polarization, relativistic and nuclear structure corrections are taken into account to increase the accuracy. For numerical calculation, a computer code is written in the MATLAB system. Numerical values of energy levels of hyperfine structure in muonic molecules tdµ, tpµ and dpµ are obtained.

ENERGY LEVELS OF A POLARON IN A FINITE PARABOLIC QUANTUM WELL

2001 ◽  
Vol 15 (05) ◽  
pp. 527-535 ◽  
Author(s):  
FENG-QI ZHAO ◽  
XI XIA LIANG ◽  
SHILIANG BAN
Keyword(s):  
Excited State ◽  
Variational Method ◽  
Quantum Well ◽  
Ground State ◽  
Transition Energy ◽  
Energy Levels ◽  
Phonon Interaction ◽  
Electron Phonon Interaction ◽  
Hole Energy ◽  
First Excited State

The effects of the electron–phonon interaction on the electron (or hole) energy levels in parabolic quantum well (PQW) structures are studied. The ground state, the first excited state and the transition energy of the electron (or hole) in the GaAs/Al 0.3 Ga 0.7 As parabolic quantum well are calculated by using a modified Lee–Low–Pines Variational method. The numerical results are given and discussed. A comparison between the theoretical and experimental results is made.

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