Constructing spin‐adiabatic states for the modeling of spin‐crossing reactions. I. A shared‐orbital implementation

Author:

Tao Yunwen1,Pei Zheng2,Bellonzi Nicole3,Mao Yuezhi4ORCID,Zou Zhu1,Liang Wanzhen2,Yang Zhibo1,Shao Yihan1ORCID

Affiliation:

1. Department of Chemistry and Biochemistry University of Oklahoma Norman Oklahoma

2. State Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and Department of Chemistry, College of Chemistry and Chemical Engineering Xiamen University Xiamen China

3. Department of Chemistry University of Pennsylvania Philadelphia Pennsylvania

4. Department of Chemistry Stanford University Stanford California

Funder

National Institutes of Health

National Science Foundation

Oklahoma Center for the Advancement of Science and Technology

Publisher

Wiley

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics

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