TUTCRIS - Tampereen teknillinen yliopisto

TUTCRIS

Adiabatic and nonadiabatic static polarizabilities of H and H2

Tutkimustuotosvertaisarvioitu

Yksityiskohdat

AlkuperäiskieliEnglanti
Artikkeli062503
JulkaisuPhysical Review A
Vuosikerta91
Numero6
DOI - pysyväislinkit
TilaJulkaistu - 12 kesäkuuta 2015
OKM-julkaisutyyppiA1 Alkuperäisartikkeli

Tiivistelmä

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.

!!ASJC Scopus subject areas

Tutkimusalat

Julkaisufoorumi-taso

Tilastokeskuksen tieteenalat