Analytic non-adiabatic derivative coupling terms for spin-orbit MRCI wavefunctions. II. Derivative coupling terms and coupling angle for KHeA 2 Π 1/2 ⇔KHeB 2 Σ 1/2

Analytic non-adiabatic derivative coupling terms for spin-orbit MRCI wavefunctions. II. Derivative coupling terms and coupling angle for KHeA 2 Π 1/2 ⇔KHeB 2 Σ 1/2

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...

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Veröffentlicht in:The Journal of chemical physics 2019-12, Vol.151 (23), p.234109
Hauptverfasser: Belcher, Lachlan T, Lewis, 3rd, Charlton D, Kedziora, Gary S, Weeks, David E
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container_title The Journal of chemical physics
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creator Belcher, Lachlan T
Lewis, 3rd, Charlton D
Kedziora, Gary S
Weeks, David E
description 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.
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title Analytic non-adiabatic derivative coupling terms for spin-orbit MRCI wavefunctions. II. Derivative coupling terms and coupling angle for KHeA 2 Π 1/2 ⇔KHeB 2 Σ 1/2
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