The rotating Morse potential model for diatomic molecules in the tridiagonal J-matrix representation: I. Bound states

TL;DR

This paper introduces a method using the tridiagonal J-matrix representation to efficiently compute bound state energies of diatomic molecules with the rotating Morse potential, demonstrating good agreement with existing data.

Contribution

It presents a novel application of the tridiagonal J-matrix approach for calculating bound states in diatomic molecules with the rotating Morse potential.

Findings

Accurately computed bound state energies for H2, LiH, HCl, and CO.

Method shows good agreement with existing numerical data.

Enhanced computational efficiency and accuracy.

Abstract

This is the first in a series of articles in which we study the rotating Morse potential model for diatomic molecules in the tridiagonal J-matrix representation. Here, we compute the bound states energy spectrum by diagonalizing the finite dimensional Hamiltonian matrix of H2, LiH, HCl and CO molecules for arbitrary angular momentum. The calculation was performed using the J-matrix basis that supports a tridiagonal matrix representation for the reference Hamiltonian. Our results for these diatomic molecules have been compared with available numerical data satisfactorily. The proposed method is handy, very efficient, and it enhances accuracy by combining analytic power with a convergent and stable numerical technique.