Tampere University of Technology

TUTCRIS Research Portal

Adiabatic and nonadiabatic static polarizabilities of H and H2

Research output: Contribution to journalArticleScientificpeer-review

Details

Original languageEnglish
Article number062503
JournalPhysical Review A
Volume91
Issue number6
DOIs
Publication statusPublished - 12 Jun 2015
Publication typeA1 Journal article-refereed

Abstract

The path-integral Monte Carlo method is employed to evaluate static (hyper)polarizabilities of small hydrogen systems at finite temperature. Exact quantum statistics are obtained for hydrogen atom and hydrogen molecule immersed in homogeneous electric field. The method proves to be reliable and yields perfect agreement with known values of static polarizabilities in both adiabatic and nonadiabatic simulations. That is, we demonstrate how electronic, rotational, and vibrational contributions can be evaluated either separately or simultaneously. Indeed, at finite temperature and nonzero-field strengths we observe considerable rovibrational effects in the polarization of the hydrogen molecule. Given sufficient computational resources, the path-integral Monte Carlo method turns out to be a straightforward tool for describing and computing static polarizabilities for traditionally challenging regimes.

Keywords

  • hyperpolarizability, hydrogen, hydrogen molecule, path integral Monte Carlo, finite temperature

Publication forum classification

Field of science, Statistics Finland