Hydrogen molecule ion: Path integral Monte Carlo approach

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.

7 pages, 6 figures, submitted to the Journal of Chemical Physics

References in corpus (7)

• A path-integral molecular dynamics simulation of diamond
• Path integral Monte Carlo simulation of the second layer of helium-4 adsorbed on graphite
• Phase diagram of second layer of helium adsorbed on graphite
• The dipole polarizability of the hydrogen molecular ion
• Melting of a p-H2 monolayer on a lithium substrate
• Relativistic corrections to the dipole polarizability of the ground state of the molecular ion H_2^+
• Multicomponent Density-Functional Theory for Electrons and Nuclei

Cited by in corpus (5)

• Finite temperature quantum statistics of H${}_3^{+}$ molecular ion
• Thermal dissociation of dipositronium: path integral Monte Carlo approach
• Path Integrals: From Quantum Mechanics to Photonics
• Static field-gradient polarizabilities of small atoms and molecules in finite temperature
• Quantum Monte Carlo study of three-dimensional Coulomb complexes: trions and biexcitons; hydrogen molecules and ions; helium hydride cations; and positronic and muonic complexes