Document Type

Article

Publication Date

3-2018

Abstract

The X 2 Σ + 1 / 2 , A 2 Π 1 / 2 , A 2 Π 3 / 2 , and B 2 Σ + 1 / 2 potential-energy curves for Rb+He are computed at the spin-orbit multireference configuration interaction level of theory using a hierarchy of Gaussian basis sets at the double-zeta (DZ), triple-zeta (TZ), and quadruple-zeta (QZ) levels of valence quality. Counterpoise and Davidson-Silver corrections are employed to remove basis-set superposition error and ameliorate size-consistency error. An extrapolation is performed to obtain a final set of potential-energy curves in the complete basis-set (CBS) limit. This yields four sets of systematically improved X 2 Σ + 1 / 2 , A 2 Π 1 / 2 , A 2 Π 3 / 2 , and B 2 Σ + 1 / 2 potential-energy curves that are used to compute the A 2 Π 3 / 2 bound vibrational energies, the position of the D 2 blue satellite peak, and the D 1 and D 2 pressure broadening and shifting coefficients, at the DZ, TZ, QZ, and CBS levels. Results are compared with previous calculations and experimental observation.

Comments

This record sources the open access CHORUS-furnished accepted manuscript (post-print) version of the article. A 12-month embargo was observed for this posting in accordance with the publisher and the research funding body.

The publisher version of record is a subscription-access article, appearing as cited below in volume 97 of Physical Review A, hosted at APS. Readers outside of AFIT will need to access the article through their own digital subscription to that periodical.
AFIT readers can reach the final article through AFIT Off-Campus Access.

Plain-text title: Influence of basis-set size on the X^{2}Σ_{1/2}^{+}, A^{2}Π_{1/2}, A^{2}Π_{3/2}, and B^{2}Σ_{1/2}^{+} potential-energy curves, A ^{2}Π_{3/2} vibrational energies, and D_{1} and D_{2} line shapes of Rb+He

DOI

10.1103/physreva.97.032705

Source Publication

Physical Review A

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