Accession Number:



Electronic Structure Theory for Spin Forbidden Reaction Dynamics

Descriptive Note:

[Technical Report, Final Report]

Corporate Author:

Northwestern University

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This project included theoretical studies of electronic structure methods development and light-mediated chemistry. Included in the electronic structure component of this work is new work on multireference methods that include electron correlation based on the Complete Active Space method with 2nd order Perturbation Theory treatment of electron correlation CASPT2. One part of this work was concerned with visualizing complex-valued molecular orbitals which arise when spin-orbit coupling, magnetic fields or complex absorbing boundary conditions are included in the Hamiltonian. Another part was concerned with evaluating gradients of energies, and derivative couplings when a complex valued shift is applied to the perturbation theory evaluation. In the light-mediated chemistry studies, we used electronic structure theory to evaluate reorganization energies and related properties for the interpretation of experiments in the Emily Weiss group in which the Marcus Inverted regime for triplet-triplet energy transfer was observed for the first time. Also, we developed the first fully retarded quantum electrodynamics treatment of plasmonic excitation in spherical nanoparticles.

Subject Categories:

  • Physical Chemistry
  • Quantum Theory and Relativity

Distribution Statement:

[A, Approved For Public Release]