Adiabatic and nonadiabatic static polarizabilities of H and H2
Research output: Contribution to journal › Article › Scientific › peer-review
|Journal||Physical Review A|
|Publication status||Published - 12 Jun 2015|
|Publication type||A1 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.