Abstract
The tridiagonal J-matrix approach has been used to calculate the low and moderately high-lying eigenvalues of the rotating shifted Tietz-Hua (RSTH) oscillator potential. The radial Schrödinger equation is solved efficiently by means of the diagonalization of the full Hamiltonian matrix, with the Laguerre or oscillator basis. Ro-vibrational bound state energies for 11 diatomic systems, namely H2, HF, N2, NO, CO, O2, O2+, Cl2, N2+, I2, and NO+, are calculated with high accuracy. Some of the energy states for molecules are reported here for the first time. The results of the last four molecules have been introduced for the first time using the oscillator basis. Higher accuracy is achieved by calculating the energy corresponding to the poles of the S-matrix in the complex energy plane using the J-matrix method. Furthermore, the bound states and the resonance energies for the newly proposed inverted Tietz-Hua IRSTH-potential are calculated for the H2-molecule with scaled depth. A detailed analysis of variation of eigenvalues with n, l quantum numbers is made. Results are compared with literature data, wherever possible.
| Original language | English |
|---|---|
| Pages (from-to) | 897-907 |
| Number of pages | 11 |
| Journal | International Journal of Quantum Chemistry |
| Volume | 116 |
| Issue number | 12 |
| DOIs | |
| State | Published - 15 Jun 2016 |
Bibliographical note
Publisher Copyright:© 2015 Wiley Periodicals, Inc.
Keywords
- J-matrix
- S-matrix
- Tietz-Hua potential
- bound and resonance energies
- inverted Tietz-Hua
- rotating shifted Tietz-Hua
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry