Nonintuitive Diabatic Potential Energy Surfaces for Thioanisole-Reference-Cited by-同舟云学术

Nonintuitive Diabatic Potential Energy Surfaces for Thioanisole

Published:2015-08-12 Issue:17 Volume:6 Page:3352-3359
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Li Shaohong L.¹,Xu Xuefei¹,Hoyer Chad E.¹,Truhlar Donald G.¹

Affiliation:

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

Funder

University of Minnesota

Basic Energy Sciences

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.5b01609

Reference40 articles.

1. Full-dimensional diabatic potential energy surfaces including dissociation: The 2E″ state of NO3

2. Conditions for the definition of a strictly diabatic electronic basis for molecular systems

3. Optical transitions of symmetrical mixed-valence systems in the Class II–III transition regimeElectronic supplementary information (ESI) is available: derivation of eqn. (39c), table summarizing the relationships between band maxima and band widths predicted by the two-state model and table of spectral properties of mixed-valence ruthenium(II)/(III) bridged by pyrazine and dicyanamide. See http://www.rsc.org/suppdata/cs/b0/b008034i/

4. Experimental probing of conical intersection dynamics in the photodissociation of thioanisole

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