Interaction-induced dipoles of hydrogen molecules colliding with helium atoms: a new ab initio dipole surface for high-temperature applications.
作者： Xiaoping Li , Anirban Mandal , Evangelos Miliordos , Katharine L. C. Hunt
DOI: 10.1063/1.3676406
关键词: Perturbation theory 、 Ab initio quantum chemistry methods 、 Dipole 、 Molecular physics 、 Excited state 、 Atomic physics 、 Intermolecular force 、 Bond length 、 Ab initio 、 Chemistry 、 Coupled cluster
摘要: We report new ab initio results for the interaction-induced dipole moments Δμ of hydrogen molecules colliding with helium atoms. These are needed in order to calculate collision-induced absorption spectra at high temperatures; applications include modeling radiative profiles very cool white dwarf stars, temperatures from 3500 K 9000 K. have evaluated dipoles based on finite-field calculations, coupled cluster methods MOLPRO 2006 and aug-cc-pV5Z (spdfg) basis sets both H He centers. obtained values eight H2 bond lengths ranging 0.942 a.u. 2.801 a.u., 15 intermolecular separations R 2.0 a.u. 10.0 a.u., 19 different relative orientations. In general, our agree well earlier results, geometrical configurations that treated common, but we determined more points surface by an magnitude. make it possible calculat...
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