Nonadiabatic corrections to rovibrational levels of H$_2$

TL;DR

This paper presents a numerical method to calculate nonadiabatic corrections to the rovibrational energy levels of H₂, improving accuracy by incorporating corrections to potential, mass, and inertia.

Contribution

It introduces a comprehensive approach expressing nonadiabatic effects through three functions, leading to highly accurate energy calculations for H₂ rovibrational states.

Findings

Achieved excellent agreement with previous high-precision calculations.

Provided a reliable numerical solution for nonadiabatic energy levels.

Enhanced understanding of nonadiabatic effects in diatomic molecules.

Abstract

The leading nonadiabatic corrections to rovibrational levels of a diatomic molecule are expressed in terms of three functions of internuclear distance: corrections to the adiabatic potential, the effective nuclear mass, and the effective moment of inertia. The resulting radial Schr\"odinger equation for nuclear motion is solved numerically yielding accurate nonadiabatic energies for all rovibrational levels of H$_2$ molecule in excellent agreement with previous calculations by Wolniewicz.