What Is the Best DFT Functional for Vibronic Calculations? A Comparison of the Calculated Vibronic Structure of the S1–S0 Transition of Phenylacetylene with Cavity Ringdown Band Intensities-Reference-Cited by-同舟云学术

What Is the Best DFT Functional for Vibronic Calculations? A Comparison of the Calculated Vibronic Structure of the S1–S0 Transition of Phenylacetylene with Cavity Ringdown Band Intensities

Published:2012-06-12 Issue:25 Volume:116 Page:6750-6758
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Lopez Gary V.¹,Chang Chih-Hsuan²,Johnson Philip M.¹,Hall Gregory E.²,Sears Trevor J.¹²,Markiewicz Beatrice³,Milan Mariana³,Teslja Alexey³

Affiliation:

1. Chemistry Department, Stony Brook University, Stony Brook, New York 11794, United States

2. Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973, United States

3. Department of Chemistry and Pharmaceutical Science, Fairleigh Dickinson University, New Jersey 07940, United States (Faculty and Student Teams Summer Program, 2010, Office of Science, United States Department of Energy)

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp302936h

Reference25 articles.

1. First Principles Quantum Dynamical Investigation Provides Evidence for the Role of Polycyclic Aromatic Hydrocarbon Radical Cations in Interstellar Physics

2. Theoretical study of electronically excited radical cations of naphthalene and anthracene as archetypal models for astrophysical observations. Part I. Static aspects

3. Theoretical study of the electronically excited radical cations of naphthalene and anthracene as archetypal models for astrophysical observations. Part II. Dynamics consequences

4. Time-Dependent Density-Functional Description of the 1La State in Polycyclic Aromatic Hydrocarbons: Charge-Transfer Character in Disguise?

5. Time-Dependent Density-Functional Description of the 1La State in Polycyclic Aromatic Hydrocarbons: Charge-Transfer Character in Disguise?

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