Title

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)

Authors

Lachlan T. Belcher
Charlton D. Lewis
Gary S. Kedziora
David E. Weeks, Air Force Institute of TechnologyFollow

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.

Comments

© 2019 Authors, with distribution rights managed by American Institute of Physics

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 126 of Journal of Applied Physics as cited below, and may be found at D

See also: Part I. http://scholar.afit.edu/facpub/673

A 12-month embargo was observed for this posting, in accordance with AIP policies and guidelines.

DOI

10.1063/1.5126801

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