Document Type
Article
Publication Date
12-2019
Abstract
A method for calculating the analytic nonadiabatic derivative coupling terms (DCTs) for spin-orbit multi-reference configuration interaction wavefunctions is reviewed. The results of a sample calculation using a Stuttgart basis for KHe are presented. Additionally, the DCTs are compared with a simple calculation based on the Nikitin’s 3 × 3 description of the coupling between the Σ and Π surfaces, as well as a method based on Werner’s analysis of configuration interaction coefficients. The nonadiabatic coupling angle calculated by integrating the radial analytic DCTs using these different techniques matches extremely well. The resultant nonadiabatic energy surfaces for KHe are presented.
Source Publication
Journal of Chemical Physics
Recommended Citation
Belcher, L. T., Lewis, C. D., Kedziora, G. S., & Weeks, D. E. (2019). Analytic non-adiabatic derivative coupling terms for spin-orbit MRCI wavefunctions. II. Derivative coupling terms and coupling angle for KHe (A2Π1/2) ⇔ KHe B2ς1/2). Journal of Chemical Physics, 151(23). https://doi.org/10.1063/1.5126801
Comments
© 2019 Authors, published under an exclusive license with American Institute of Physics.
AFIT Scholar, as the repository of the Air Force Institute of Technology, furnishes the published Version of Record for this article in accordance with the sharing policy of the publisher, AIP Publishing. A 12-month embargo was observed.
This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in volume 151 of Journal of Chemical Physics as cited below and may be found at the DOI link on this page.
Funding notes: "We would like to acknowledge the High-Energy Laser Joint Technology Office, Albuquerque, NM, for their financial support of this effort."