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Adiabatic and nonadiabatic static polarizabilities of H and H2

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


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.


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

Publication forum classification

Field of science, Statistics Finland