Vibronic and spin-orbit coupling effects in the absorption spectra of pyrazine: A quantum chemical approach

Vibronic and spin-orbit coupling effects in the absorption spectra of pyrazine: A quantum chemical approach

Derivatives of dipole transition moments between spin–orbit coupled (SOC) multireference configuration interaction wave functions have been used in conjunction with vibrational frequencies from density functional theories to compute vibronic S1←S0 (11B3u11Ag ) and T1←S0 (13B3u←11Ag) absorption spect...

Full description

Bibliographic Details
Main Authors:	Dinkelbach Fabian, Marian Christel M.
Format:	Article
Language:	English
Published:	Serbian Chemical Society 2019-01-01
Series:	Journal of the Serbian Chemical Society
Subjects:	density functional theory multireference configuration interaction Herzberg-Teller coupling singlet-triplet transitions azabenzenes
Online Access:	http://www.doiserbia.nb.rs/img/doi/0352-5139/2019/0352-51391900048D.pdf

Similar Items

Triplet state harvesting and search for forbidden transition intensity in the nitrogen molecule
by: B. F Minaev, et al.
Published: (2022-10-01)

Tracking ultrafast reactions in organic materials through vibrational coherence: vibronic coupling mechanisms in singlet fission
by: Woojae Kim, et al.
Published: (2021-01-01)

Migration of Excitation Energy in Furocoumarins
by: O.N. Tchaikovskaya, et al.
Published: (2021-11-01)

Jahn–Teller Magnets
by: Alexander Moskvin
Published: (2023-11-01)

Simple scheme for multiqubit quantum controlled phase-flip gate with singlet-triplet spin qubits in nanowire double quantum dots
by: Fu Cheng-Zhi, et al.
Published: (2012-10-01)

Survey of <i>T</i><sub>1</sub> and <i>T</i><sub>2</sub> Energies of Intramolecular Singlet Fission Chromophores
by: Guoying Yao, et al.
Published: (2024-01-01)

De quoi Europe est-il le nom ? Enjeux et usages argumentatifs de la polyréférentialité
by: Julien Auboussier
Published: (2016-10-01)

Engineering singlet and triplet excitons of TADF emitters by different host‐guest interactions
by: Wei Zhang, et al.
Published: (2024-02-01)

Molecular stacking controlling coherent and incoherent singlet fission in polymorph rubrene single crystals
by: Yanping Liu, et al.
Published: (2023-10-01)

Finite-Field Calculations of Transition Properties by the Fock Space Relativistic Coupled Cluster Method: Transitions between Different Fock Space Sectors
by: Andréi Zaitsevskii, et al.
Published: (2020-11-01)

VIBRONIC ORIGIN OF THE “SKEWED” ANTICLINE CONFIGURATION OF THE HYDROGEN PEROXIDE MOLECULE
by: N. N. Gorinchoy, et al.
Published: (2008-06-01)

Exploring BINOL-<i>O</i>-BODIPY-Based Dimers as Advanced Chromophoric Platforms Enabling Triplet State Population
by: Sergio Serrano-Buitrago, et al.
Published: (2022-11-01)

<b>Singlet-triplet gap studies on aryl-cyclopentadienylidenes: indirect electronic effects</b>
by: E. Vessally
Published: (2010-08-01)

NMR line-broadening and transverse relaxation time measurements support a di-radical intermediate for the reaction of chlorosulfonyl isocyanate with electron-rich alkenes
by: Dale F. Shellhamer, et al.
Published: (2020-01-01)

Improving the Light-Induced Spin Transition Efficiency in Ni(II)-Based Macrocyclic-Ligand Complexes
by: Alex-Adrian Farcaș, et al.
Published: (2019-11-01)

Obtaining triplet-triplet absorption spectra and triplet lifetimes of long-lived molecules with a UV-Visible spectrophotometer
by: Tiago Palmeira, et al.
Published: (2024-04-01)

Tuning Triplet-Pair Separation versus Relaxation Using a Diamond Anvil Cell
by: Grayson S. Doucette, et al.
Published: (2020-01-01)

Vibronic interaction in crystals with the Jahn-Teller centers in the elementary energy bands concept
by: D.M. Bercha, et al.
Published: (2015-09-01)

Progress on phthalocyanine-conjugated Ag and Au nanoparticles: Synthesis, characterization, and photo-physicochemical properties
by: Shereen A. Majeed, et al.
Published: (2020-12-01)

Chlorophyll spectroscopy: conceptual basis, modern high-resolution approaches, and current challenges
by: Jeffrey R. Reimers, et al.
Published: (2022-04-01)

Ab initio study of vibronic transitions between x2π and 12Σ+ electronic states of HCP+ ion
by: Stojanović Ljiljana
Published: (2013-01-01)

Intermolecular Interactions and Charge Resonance Contributions to Triplet and Singlet Exciton States of Oligoacene Aggregates
by: Yasi Dai, et al.
Published: (2022-12-01)

Comparison of the superconducting proximity effect in the superconductors with singlet, OSP and ESP triplet pairings
by: M Araie, et al.
Published: (2013-10-01)

Study of Electronic Effects on Normal vs. Abnormal Tetrazol-5-ylidenes at DFT
by: Mohamad Zaman Kassaee, et al.
Published: (2020-12-01)

The Jahn–Teller and Pseudo-Jahn–Teller Effects: A Unique and Only Source of Spontaneous Symmetry Breaking in Atomic Matter
by: Isaac B. Bersuker
Published: (2021-08-01)

Variational calculation of the vibronic spectrum in the X2Пu electronic state of C6-
by: Mitić Marko, et al.
Published: (2018-01-01)

Pyrazine-Based Blue Thermally Activated Delayed Fluorescence Materials: Combine Small Singlet–Triplet Splitting With Large Fluorescence Rate
by: Junyuan Liu, et al.
Published: (2019-05-01)

A Valence-Bond-Based Multiconfigurational Density Functional Theory: The λ-DFVB Method Revisited
by: Peikun Zheng, et al.
Published: (2021-01-01)

Three-dimensional fluid-solid coupling heat transfer simulation based on the multireference frame for a side-blown aluminum annealing furnace
by: Lin Qiu, et al.
Published: (2019-01-01)

Dissociation of singlet excitons dominates photocurrent improvement in high-efficiency non-fullerene organic solar cells
by: Qicong Li, et al.
Published: (2024-03-01)

Minimal Active Space for Diradicals Using Multistate Density Functional Theory
by: Jingting Han, et al.
Published: (2022-05-01)

Singlet/Triplet State Anti/Aromaticity of CyclopentadienylCation: Sensitivity to Substituent Effect
by: Milovan Stojanović, et al.
Published: (2021-07-01)

Mechanisms of Suppression and Enhancement of Photocurrent/Conversion Efficiency in Dye-Sensitized Solar-Cells Using Carotenoid and Chlorophyll Derivatives as Sensitizers
by: Yasushi Koyama, et al.
Published: (2012-02-01)

Validation of the Cadre’s Satisfaction of the <i>Posyandu Lansia</i> Questionnaire
by: Shahla Trisa Aufa, et al.
Published: (2022-04-01)

Structural Model of Retention Intention of Nurses in Small- and Medium-Sized Hospitals: Based on Herzberg’s Motivation-Hygiene Theory
by: Joo Yeon Lee, et al.
Published: (2022-03-01)

Herzberg's Theory of Motivation with a New Approach on the Effects of Salary on this Theory
by: J. L. Wurwand
Published: (1972-11-01)

Análise do grau de motivação comparando os fatores expostos por Herzberg: estudo de caso em uma empresa de formação de condutores
by: Diogo Siqueira Luiz, et al.
Published: (2019-01-01)

The inverted singlet–triplet gap: a vanishing myth?
by: Andreas Dreuw, et al.
Published: (2023-07-01)

<b>Electronic effects at α-position of divalent five-membered ring carbenes: singlet-triplet
by: E. Vessally
Published: (2009-04-01)

Density functional theory study of the photosensitization mechanisms of indigo
by: Ji Hong-Fang, et al.
Published: (2009-09-01)