Published in

American Physical Society, Physical Review A, 5(76), 2007

DOI: 10.1103/physreva.76.052508

Links

Tools

Export citation

Search in Google Scholar

Hydrogen molecule ion: Path integral Monte Carlo approach

Journal article published in 2007 by I. Kylänpää ORCID, M. Leino, T. T. Rantala
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
Green circle
Postprint: archiving allowed
Green circle
Published version: archiving allowed
Data provided by SHERPA/RoMEO

Abstract

Path integral Monte Carlo approach is used to study the coupled quantum dynamics of the electron and nuclei in hydrogen molecule ion. The coupling effects are demonstrated by comparing differences in adiabatic Born--Oppenheimer and non-adiabatic simulations, and inspecting projections of the full three-body dynamics onto adiabatic Born--Oppenheimer approximation. Coupling of electron and nuclear quantum dynamics is clearly seen. Nuclear pair correlation function is found to broaden by 0.040 a_0 and average bond length is larger by 0.056 a_0. Also, non-adiabatic correction to the binding energy is found. Electronic distribution is affected less, and therefore, we could say that the adiabatic approximation is better for the electron than for the nuclei.