Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1103/physrevb.50.9759 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
First-Principles Modeling of the Absorption Spectrum of Crystal Violet in Solution: The Importance of Environmentally Driven Symmetry Breaking.
J Phys Chem A
July 2024
Department of Chemistry, Oregon State University, Corvallis, Oregon 97331, United States.
Theoretical spectroscopy plays a crucial role in understanding the properties of the materials and molecules. One of the most promising methods for computing optical spectra of chromophores embedded in complex environments from the first principles is the cumulant approach, where both (generally anharmonic) vibrational degrees of freedom and environmental interactions are explicitly accounted for. In this work, we verify the capabilities of the cumulant approach in describing the effect of complex environmental interactions on linear absorption spectra by studying Crystal Violet (CV) in different solvents.
View Article and Find Full Text PDFSimulation of Ab Initio Optical Absorption Spectrum of β-Carotene with Fully Resolved and Vibrational Normal Modes.
J Phys Chem A
January 2022
Institute of Chemical Physics, Vilnius University, Sauletekio Avenue 9-III, LT-10222 Vilnius, Lithuania.
The electronic absorption spectrum of β-carotene (β-Car) is studied using quantum chemistry and quantum dynamics simulations. Vibrational normal modes were computed in optimized geometries of the electronic ground state and the optically bright excited state using the time-dependent density functional theory. By expressing the -state normal modes in terms of the ground-state modes, we find that no one-to-one correspondence between the ground- and excited-state vibrational modes exists.
View Article and Find Full Text PDFModeling nonlocal electron-phonon coupling in organic crystals using interpolative maps: The spectroscopy of crystalline pentacene and 7,8,15,16-tetraazaterrylene.
J Chem Phys
September 2020
Pritzker School of Molecular Engineering, The University of Chicago, Chicago, Illinois 60637, USA.
Electron-phonon coupling plays a central role in the transport properties and photophysics of organic crystals. Successful models describing charge- and energy-transport in these systems routinely include these effects. Most models for describing photophysics, on the other hand, only incorporate local electron-phonon coupling to intramolecular vibrational modes, while nonlocal electron-phonon coupling is neglected.
View Article and Find Full Text PDFCLS Next Gen: Accurate Frequency-Frequency Correlation Functions from Center Line Slope Analysis of 2D Correlation Spectra Using Artificial Neural Networks.
J Phys Chem A
July 2020
Department of Chemistry, Stanford University, Stanford, California 94305, United States.
The center line slope (CLS) observable has become a popular method for characterizing spectral diffusion dynamics in two-dimensional (2D) correlation spectroscopy because of its ease of implementation, robustness, and clear theoretical relationship to the frequency-frequency correlation function (FFCF). The FFCF relates the frequency fluctuations of an ensemble of chromophores to coupled bath modes of the chemical system and is used for comparison to molecular dynamics simulations and for calculating 2D spectra. While in the appropriate limits, the CLS can be shown to be the normalized FFCF, from which the full FFCF can be obtained, in practice the assumptions that relate the CLS to the normalized FFCF are frequently violated.
View Article and Find Full Text PDFFrenkel-Holstein Hamiltonian applied to absorption spectra of quaterthiophene-based 2D hybrid organic-inorganic perovskites.
J Chem Phys
April 2020
Chemistry, Temple University, Philadelphia, Pennsylvania 19122, USA.
For the prototypical two-dimensional hybrid organic-inorganic perovskites (2D HOIPs) (AE4T)PbX (X = Cl, Br, and I), we demonstrate that the Frenkel-Holstein Hamiltonian (FHH) can be applied to describe the absorption spectrum arising from the organic component. We first model the spectra using only the four nearest neighbor couplings between translationally inequivalent molecules in the organic herringbone lattice as fitting parameters in the FHH. We next use linear-response time-dependent density functional theory (LR-TDDFT) to calculate molecular transition densities, from which extended excitonic couplings are evaluated based on the atomic positions within the 2D HOIPs.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!