Construction of Quasi-diabatic Hamiltonians That Accurately Represent ab Initio Determined Adiabatic Electronic States Coupled by Conical Intersections for Systems on the Order of 15 Atoms. Application to Cyclopentoxide Photoelectron Detachment in the Full 39 Degrees of Freedom-Reference-Cited by-同舟云学术

Construction of Quasi-diabatic Hamiltonians That Accurately Represent ab Initio Determined Adiabatic Electronic States Coupled by Conical Intersections for Systems on the Order of 15 Atoms. Application to Cyclopentoxide Photoelectron Detachment in the Full 39 Degrees of Freedom

Published:2020-05-06 Issue:22 Volume:124 Page:4539-4548
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Shen Yifan¹,Yarkony David R.¹^ORCID

Affiliation:

1. Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, United States

Funder

United States National Science Foundation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.0c02763

Reference75 articles.

1. Conical Intersection Mechanism for Photochemical Ring Opening in Benzospiropyran Compounds

2. Relationship between Photoisomerization Path and Intersection Space in a Retinal Chromophore Model

3. Role of Conical Intersections in Molecular Spectroscopy and Photoinduced Chemical Dynamics

4. Nonadiabatic Quantum Chemistry—Past, Present, and Future

5. Multimode Molecular Dynamics Beyond the Born-Oppenheimer Approximation

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