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

©2018 American Physical Society.

Posted on AFIT Scholar in accordance with policies of the publisher and copyright holder for this article, American Physical Society (APS). https://journals.aps.org/copyrightFAQ.html

This article appeared in volume 97 of Phys Rev A and may be found as cited below.

Sourced from the version of record at APS.

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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