Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface Couplings by the 4-fold Way for Photodissociation of Phenol-Reference-Cited by-同舟云学术

Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface Couplings by the 4-fold Way for Photodissociation of Phenol

Published:2013-07-18 Issue:8 Volume:9 Page:3612-3625
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Xu Xuefei¹,Yang Ke R.¹,Truhlar Donald G.¹

Affiliation:

1. Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct400447f

Reference82 articles.

1. Excited-state hydrogen detachment and hydrogen transfer driven by repulsive 1πσ* states: A new paradigm for nonradiative decay in aromatic biomolecules

2. Photoinduced Electron and Proton Transfer in Phenol and Its Clusters with Water and Ammonia

3. Radiationless transitions in gas phase phenol and the effects of hydrogen bonding

4. Deuterium isotope effects on S1 radiationless decay in phenol and on intermolecular vibrations in the phenol-water complex

5. The Role of πσ* Excited States in the Photodissociation of Heteroaromatic Molecules

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