The valence and Rydberg states of dienes-Reference-Cited by-同舟云学术

The valence and Rydberg states of dienes

Published:2020 Issue:11 Volume:22 Page:6176-6183
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ning Jiaxin¹²³⁴^ORCID,Truhlar Donald G.¹²³⁴^ORCID

Affiliation:

1. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute

2. University of Minnesota

3. Minneapolis

4. USA

Abstract

MC-PDFT can give the most accurate excitation energies for both valence and Rydberg states of 1,4-cyclohexadiene and 1,3-cyclohexadiene when the active space includes Rydberg orbitals.

Funder

National Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/C9CP06952F

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