Initial-state preparation effects in time-resolved electron paramagnetic resonance experiments

Mavrommati, Spyroulla A.; Skourtis, Spiros S.

doi:10.1063/1.5127806

Title: Initial-state preparation effects in time-resolved electron paramagnetic resonance experiments

Journal Article · 23 January 2020 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5127806 · OSTI ID:1661162

Mavrommati, Spyroulla A. ^[1];

^[2]

Univ. of Cyprus, Nicosia (Cyprus); Duke University
Univ. of Cyprus, Nicosia (Cyprus)

In this paper, we explain a recent experimental observation that the time-resolved electron paramagnetic resonance spectra of an organic molecule for optical excitation within a highly absorbing region of the molecule has similar intensities to the spectra for optical excitation in a nonabsorbing region [D. L. Meyer et al., J. Phys. Chem. Lett. 8, 1677 (2017)]. We demonstrate that this phenomenon is due to an initial-state preparation effect of photoexcitation that leads to similar initial populations of triplet states for both optical excitation regions. Due to the low intersystem crossing rates, the initial triplet populations are not perturbed on the time scale of the experiment, so they determine the relative intensities of the paramagnetic resonance spectra. The effect is surprising given the weak spin-orbit interactions of organic molecules. Such initial-state preparation effects are likely to occur in systems where the intersystem crossing time scales are long compared to the time scale of the experiment.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Duke Univ., Durham, NC (United States); Duke University, Durham, NC (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: SC0019400

OSTI ID:: 1661162

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 4 Vol. 152; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (86)

Algorithms for computing Franck-Condon overlap integrals Ruhoff, Peder Thusgaard; Ratner, Mark A. International Journal of Quantum Chemistry, Vol. 77, Issue 1 https://doi.org/10.1002/(sici)1097-461x(2000)77:1<383::aid-qua38>3.0.co;2-0	journal	January 2000
Charge and Energy Transfer Dynamics in Molecular Systems May, Volkhard; Kuhn, Oliver WILEY‐VCH Verlag GmbH & Co. KGaA https://doi.org/10.1002/9783527602575	book	January 2003
Molecular Physics: Theoretical Principles and Experimental Methods Demtröder, Wolfgang https://doi.org/10.1002/9783527618095	journal	September 2005
Charge and Energy Transfer Dynamics in Molecular Systems May, Volkhard; Kühn, Oliver Wiley-VCH Verlag GmbH & Co. KGaA https://doi.org/10.1002/9783527633791	book	February 2011
A Thermally Stable Semiconducting Polymer Cho, Shinuk; Seo, Jung Hwa; Park, Sung Heum Advanced Materials, Vol. 22, Issue 11 https://doi.org/10.1002/adma.200903420	journal	March 2010
Ordering of PCDTBT Revealed by Time-Resolved Electron Paramagnetic Resonance Spectroscopy of Its Triplet Excitons Biskup, Till; Sommer, Michael; Rein, Stephan Angewandte Chemie International Edition, Vol. 54, Issue 26 https://doi.org/10.1002/anie.201502241	journal	May 2015
Single-Reference ab initio Methods for the Calculation of Excited States of Large Molecules Dreuw, Andreas; Head-Gordon, Martin ChemInform, Vol. 37, Issue 5 https://doi.org/10.1002/chin.200605293	journal	January 2006
Photoexcited Triplet State Kinetics Studied by Electron Paramagnetic Resonance Spectroscopy Hintze, Christian; Steiner, Ulrich E.; Drescher, Malte ChemPhysChem, Vol. 18, Issue 1 https://doi.org/10.1002/cphc.201600868	journal	November 2016
Sensitivity Considerations in Microwave Paramagnetic Resonance Absorption Techniques Feher, G. Bell System Technical Journal, Vol. 36, Issue 2 https://doi.org/10.1002/j.1538-7305.1957.tb02406.x	journal	March 1957
Optimized Slater-type basis sets for the elements 1-118 Van Lenthe, E.; Baerends, E. J. Journal of Computational Chemistry, Vol. 24, Issue 9 https://doi.org/10.1002/jcc.10255	journal	May 2003
Chemistry with ADF te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J. Journal of Computational Chemistry, Vol. 22, Issue 9, p. 931-967 https://doi.org/10.1002/jcc.1056	journal	January 2001
Analytical second derivatives in the Amsterdam density functional package Wolff, Stephen K. International Journal of Quantum Chemistry, Vol. 104, Issue 5 https://doi.org/10.1002/qua.20653	journal	January 2005
The ORCA program system: The ORCA program system Neese, Frank Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 1 https://doi.org/10.1002/wcms.81	journal	June 2011
Spin-orbit coupling and intersystem crossing in molecules: Spin-orbit coupling Marian, Christel M. Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2 https://doi.org/10.1002/wcms.83	journal	July 2011
Quantitative EPR Eaton, Gareth R.; Eaton, Sandra S.; Barr, David P. https://doi.org/10.1007/978-3-211-92948-3	book	January 2010
Modern Optical Spectroscopy With Exercises and Examples from Biophysics and Biochemistry Parson, William W. https://doi.org/10.1007/978-3-540-37542-5	book	January 2007
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals Zhao, Yan; Truhlar, Donald G. Theoretical Chemistry Accounts, Vol. 120, Issue 1-3 https://doi.org/10.1007/s00214-007-0310-x	journal	July 2007
Time-dependent density functional theory gradients in the Amsterdam density functional package: geometry optimizations of spin-flip excitations Seth, Michael; Mazur, Grzegorz; Ziegler, Tom Theoretical Chemistry Accounts, Vol. 129, Issue 3-5 https://doi.org/10.1007/s00214-010-0819-2	journal	September 2010
An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package Pye, Cory C.; Ziegler, Tom Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 101, Issue 6 https://doi.org/10.1007/s002140050457	journal	May 1999
Time-Resolved Electron Paramagnetic Resonance Spectroscopy Forbes, Malcolm D. E.; Jarocha, Lauren E.; Sim, SooYeon Advances in Physical Organic Chemistry, Vol. 47, p. 1-83 https://doi.org/10.1016/b978-0-12-407754-6.00001-6	book	November 2013
Editorial overview: Biological pathways for electrons, protons and photo-excitations Skourtis, Spiros S.; Beratan, David N. Current Opinion in Chemical Biology, Vol. 47 https://doi.org/10.1016/j.cbpa.2018.09.023	journal	December 2018
Relativistic effects in spectroscopy and photophysics of heavy-metal complexes illustrated by spin–orbit calculations of [Re(imidazole)(CO)3(phen)]+ Baková, Radka; Chergui, Majed; Daniel, Chantal Coordination Chemistry Reviews, Vol. 255, Issue 7-8 https://doi.org/10.1016/j.ccr.2010.12.027	journal	April 2011
The triplet state of organo-transition metal compounds. Triplet harvesting and singlet harvesting for efficient OLEDs Yersin, Hartmut; Rausch, Andreas F.; Czerwieniec, Rafał Coordination Chemistry Reviews, Vol. 255, Issue 21-22 https://doi.org/10.1016/j.ccr.2011.01.042	journal	November 2011
Evidence for Charge-Transfer Mediation in the Primary Events of Singlet Fission in a Weakly Coupled Pentacene Dimer Basel, Bettina S.; Zirzlmeier, Johannes; Hetzer, Constantin Chem, Vol. 4, Issue 5 https://doi.org/10.1016/j.chempr.2018.04.006	journal	May 2018
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) Yanai, Takeshi; Tew, David P.; Handy, Nicholas C. Chemical Physics Letters, Vol. 393, Issue 1-3, p. 51-57 https://doi.org/10.1016/j.cplett.2004.06.011	journal	July 2004
Optimal operators for Hartree–Fock exchange from long-range corrected hybrid density functionals Chai, Jeng-Da; Head-Gordon, Martin Chemical Physics Letters, Vol. 467, Issue 1-3 https://doi.org/10.1016/j.cplett.2008.10.070	journal	December 2008
EasySpin, a comprehensive software package for spectral simulation and analysis in EPR Stoll, Stefan; Schweiger, Arthur Journal of Magnetic Resonance, Vol. 178, Issue 1, p. 42-55 https://doi.org/10.1016/j.jmr.2005.08.013	journal	January 2006
Understanding structural and electronic properties of dithienyl benzothiadiazole and its complex with C70 Bhatta, Ram S.; Tsige, Mesfin Polymer, Vol. 75 https://doi.org/10.1016/j.polymer.2015.08.030	journal	September 2015
Time-dependent density functional theory within the Tamm–Dancoff approximation Hirata, So; Head-Gordon, Martin Chemical Physics Letters, Vol. 314, Issue 3-4 https://doi.org/10.1016/s0009-2614(99)01149-5	journal	December 1999
An implementation of the coupled perturbed Kohn-Sham equations: perturbation due to nuclear displacements Bérces, Attila; Dickson, Ross M.; Fan, Liangyou Computer Physics Communications, Vol. 100, Issue 3 https://doi.org/10.1016/s0010-4655(96)00120-8	journal	March 1997
Implementation of time-dependent density functional response equations van Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J. Computer Physics Communications, Vol. 118, Issue 2-3 https://doi.org/10.1016/s0010-4655(99)00187-3	journal	May 1999
Electron paramagnetic resonance Eargle, Dolan H. Analytical Chemistry, Vol. 40, Issue 5 https://doi.org/10.1021/ac60261a009	journal	April 1968
Recent Advances in the Theory and Molecular Simulation of Biological Electron Transfer Reactions Blumberger, Jochen Chemical Reviews, Vol. 115, Issue 20 https://doi.org/10.1021/acs.chemrev.5b00298	journal	September 2015
Direct S 0 →T Excitation of a Conjugated Polymer Repeat Unit: Unusual Spin-Forbidden Transitions Probed by Time-Resolved Electron Paramagnetic Resonance Spectroscopy Meyer, Deborah L.; Lombeck, Florian; Huettner, Sven The Journal of Physical Chemistry Letters, Vol. 8, Issue 7 https://doi.org/10.1021/acs.jpclett.7b00644	journal	March 2017
TBT Entirely Dominates the Electronic Structure of the Conjugated Copolymer PCDTBT: Insights from Time-Resolved Electron Paramagnetic Resonance Spectroscopy Matt, Clemens; Meyer, Deborah L.; Lombeck, Florian Macromolecules, Vol. 51, Issue 11 https://doi.org/10.1021/acs.macromol.8b00791	journal	May 2018
Flash photolysis electron spin resonance McLauchlan, Keith A.; Stevens, D. G. Accounts of Chemical Research, Vol. 21, Issue 2 https://doi.org/10.1021/ar00146a002	journal	February 1988
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules Dreuw, Andreas; Head-Gordon, Martin Chemical Reviews, Vol. 105, Issue 11 https://doi.org/10.1021/cr0505627	journal	November 2005
Range-Separated Exchange Functionals with Slater-Type Functions Seth, Michael; Ziegler, Tom Journal of Chemical Theory and Computation, Vol. 8, Issue 3 https://doi.org/10.1021/ct300006h	journal	February 2012
On the Metric of Charge Transfer Molecular Excitations: A Simple Chemical Descriptor Guido, Ciro A.; Cortona, Pietro; Mennucci, Benedetta Journal of Chemical Theory and Computation, Vol. 9, Issue 7 https://doi.org/10.1021/ct400337e	journal	June 2013
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F. The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627 https://doi.org/10.1021/j100096a001	journal	November 1994
Spin-orbit coupling in organic molecules Masmanidis, C. A.; Jaffe, H. H.; Ellis, R. L. The Journal of Physical Chemistry, Vol. 79, Issue 19 https://doi.org/10.1021/j100586a015	journal	September 1975
Toward a Rational Design of Poly(2,7-Carbazole) Derivatives for Solar Cells Blouin, Nicolas; Michaud, Alexandre; Gendron, David Journal of the American Chemical Society, Vol. 130, Issue 2, p. 732-742 https://doi.org/10.1021/ja0771989	journal	January 2008
Exciton Formation, Relaxation, and Decay in PCDTBT Banerji, Natalie; Cowan, Sarah; Leclerc, Mario Journal of the American Chemical Society, Vol. 132, Issue 49 https://doi.org/10.1021/ja105290e	journal	December 2010
Ultrafast Exciton Dissociation Followed by Nongeminate Charge Recombination in PCDTBT:PCBM Photovoltaic Blends Etzold, Fabian; Howard, Ian A.; Mauer, Ralf Journal of the American Chemical Society, Vol. 133, Issue 24 https://doi.org/10.1021/ja201837e	journal	June 2011
Interaction of Radical Pairs Through-Bond and Through-Space: Scope and Limitations of the Point−Dipole Approximation in Electron Paramagnetic Resonance Spectroscopy Riplinger, Christoph; Kao, Joseph P. Y.; Rosen, Gerald M. Journal of the American Chemical Society, Vol. 131, Issue 29 https://doi.org/10.1021/ja901150j	journal	July 2009
A Local Spin Model To Describe the Magnetic Interactions in Biological Molecules Containing [4Fe−4S] + Clusters. Application to Ni−Fe Hydrogenases † Bertrand, Patrick; Camensuli, Philippe; More, Claude Journal of the American Chemical Society, Vol. 118, Issue 6 https://doi.org/10.1021/ja951981w	journal	January 1996
Electronic Spectra of M(CO) ₆ (M = Cr, Mo, W) Revisited by a Relativistic TDDFT Approach Rosa, Angela; Baerends, Evert Jan; van Gisbergen, Stan J. A. Journal of the American Chemical Society, Vol. 121, Issue 44 https://doi.org/10.1021/ja990747t	journal	November 1999
Up-Conversion Intersystem Crossing Rates in Organic Emitters for Thermally Activated Delayed Fluorescence: Impact of the Nature of Singlet vs Triplet Excited States Samanta, Pralok K.; Kim, Dongwook; Coropceanu, Veaceslav Journal of the American Chemical Society, Vol. 139, Issue 11 https://doi.org/10.1021/jacs.6b12124	journal	March 2017
Time-Resolved Electron Paramagnetic Resonance and Theoretical Investigations of Metal-Free Room-Temperature Triplet Emitters Matsuoka, Hideto; Retegan, Marius; Schmitt, Lisa Journal of the American Chemical Society, Vol. 139, Issue 37 https://doi.org/10.1021/jacs.7b04561	journal	September 2017
Ab Initio Computation of the Duschinsky Mixing of Vibrations and Nonlinear Effects Sando, Gerald M.; Spears, Kenneth G. The Journal of Physical Chemistry A, Vol. 105, Issue 22 https://doi.org/10.1021/jp004230b	journal	June 2001
Spin−Spin Contributions to the Zero-Field Splitting Tensor in Organic Triplets, Carbenes and BiradicalsA Density Functional and Ab Initio Study Sinnecker, Sebastian; Neese, Frank The Journal of Physical Chemistry A, Vol. 110, Issue 44 https://doi.org/10.1021/jp0643303	journal	November 2006
Time-Resolved EPR Studies of Charge Recombination and Triplet-State Formation within Donor−Bridge−Acceptor Molecules Having Wire-Like Oligofluorene Bridges Miura, Tomoaki; Carmieli, Raanan; Wasielewski, Michael R. The Journal of Physical Chemistry A, Vol. 114, Issue 18 https://doi.org/10.1021/jp101523n	journal	May 2010
Breaking Down the Problem: Optical Transitions, Electronic Structure, and Photoconductivity in Conjugated Polymer PCDTBT and in Its Separate Building Blocks Banerji, Natalie; Gagnon, Eric; Morgantini, Pierre-Yves The Journal of Physical Chemistry C, Vol. 116, Issue 21 https://doi.org/10.1021/jp301639e	journal	May 2012
Triplet Excitation Energy Dynamics in Metal–Organic Frameworks Lin, Jiaxing; Hu, Xiangqian; Zhang, Peng The Journal of Physical Chemistry C, Vol. 117, Issue 43 https://doi.org/10.1021/jp401515r	journal	June 2013
Different Mechanisms for Hole and Electron Transfer along Identical Molecular Bridges: The Importance of the Initial State Delocalization Gorczak, Natalie; Tarkuç, Simge; Renaud, Nicolas The Journal of Physical Chemistry A, Vol. 118, Issue 22 https://doi.org/10.1021/jp500839t	journal	May 2014
Vibrational Excitations in Weakly Coupled Single-Molecule Junctions: A Computational Analysis Seldenthuis, Johannes S.; van der Zant, Herre S. J.; Ratner, Mark A. ACS Nano, Vol. 2, Issue 7 https://doi.org/10.1021/nn800170h	journal	June 2008
Chemical compass behaviour at microtesla magnetic fields strengthens the radical pair hypothesis of avian magnetoreception Kerpal, Christian; Richert, Sabine; Storey, Jonathan G. Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-11655-2	journal	August 2019
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections Chai, Jeng-Da; Head-Gordon, Martin Physical Chemistry Chemical Physics, Vol. 10, Issue 44 https://doi.org/10.1039/b810189b	journal	January 2008
Predicting phosphorescent lifetimes and zero-field splitting of organometallic complexes with time-dependent density functional theory including spin–orbit coupling Mori, K.; Goumans, T. P. M.; van Lenthe, E. Phys. Chem. Chem. Phys., Vol. 16, Issue 28 https://doi.org/10.1039/c3cp55438d	journal	January 2014
Improved performances of PCDTBT:PC 71 BM BHJ solar cells through incorporating small molecule donor Zhu, Youqin; Yang, Lin; Zhao, Suling Physical Chemistry Chemical Physics, Vol. 17, Issue 40 https://doi.org/10.1039/c5cp03888j	journal	January 2015
Excitation wavelength-dependent EPR study on the influence of the conformation of multiporphyrin arrays on triplet state delocalization Tait, Claudia E.; Neuhaus, Patrik; Peeks, Martin D. Physical Chemistry Chemical Physics, Vol. 18, Issue 7 https://doi.org/10.1039/c5cp07424j	journal	January 2016
A long-range correction scheme for generalized-gradient-approximation exchange functionals Iikura, Hisayoshi; Tsuneda, Takao; Yanai, Takeshi The Journal of Chemical Physics, Vol. 115, Issue 8 https://doi.org/10.1063/1.1383587	journal	August 2001
Effects of initial state preparation on the distance dependence of electron transfer through molecular bridges and wires Skourtis, Spiros; Nitzan, Abraham The Journal of Chemical Physics, Vol. 119, Issue 12 https://doi.org/10.1063/1.1601597	journal	September 2003
Spin‐Orbit Interaction in Aromatic Molecules McClure, Donald S. The Journal of Chemical Physics, Vol. 20, Issue 4 https://doi.org/10.1063/1.1700516	journal	April 1952
The calculation of excitation energies based on the relativistic two-component zeroth-order regular approximation and time-dependent density-functional with full use of symmetry Wang, Fan; Ziegler, Tom; van Lenthe, Erik The Journal of Chemical Physics, Vol. 122, Issue 20 https://doi.org/10.1063/1.1899143	journal	May 2005
A simplified relativistic time-dependent density-functional theory formalism for the calculations of excitation energies including spin-orbit coupling effect Wang, Fan; Ziegler, Tom The Journal of Chemical Physics, Vol. 123, Issue 15 https://doi.org/10.1063/1.2061187	journal	October 2005
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions Zhao, Yan; Truhlar, Donald G. The Journal of Chemical Physics, Vol. 125, Issue 19, Article No. 194101 https://doi.org/10.1063/1.2370993	journal	November 2006
Excitation energies in density functional theory: An evaluation and a diagnostic test Peach, Michael J. G.; Benfield, Peter; Helgaker, Trygve The Journal of Chemical Physics, Vol. 128, Issue 4 https://doi.org/10.1063/1.2831900	journal	January 2008
Systematic optimization of long-range corrected hybrid density functionals Chai, Jeng-Da; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 128, Issue 8 https://doi.org/10.1063/1.2834918	journal	February 2008
The effect of spin polarization on zero field splitting parameters in paramagnetic π-electron molecules van Gastel, Maurice The Journal of Chemical Physics, Vol. 131, Issue 12 https://doi.org/10.1063/1.3233859	journal	September 2009
Long-range corrected double-hybrid density functionals Chai, Jeng-Da; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 131, Issue 17 https://doi.org/10.1063/1.3244209	journal	November 2009
The determination of molecular structures by density functional theory. The evaluation of analytical energy gradients by numerical integration Versluis, Louis; Ziegler, Tom The Journal of Chemical Physics, Vol. 88, Issue 1 https://doi.org/10.1063/1.454603	journal	January 1988
A new mixing of Hartree–Fock and local density‐functional theories Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 2 https://doi.org/10.1063/1.464304	journal	January 1993
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
Relativistic regular two‐component Hamiltonians Lenthe, E. van; Baerends, E. J.; Snijders, J. G. The Journal of Chemical Physics, Vol. 99, Issue 6 https://doi.org/10.1063/1.466059	journal	September 1993
Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr Schäfer, Ansgar; Huber, Christian; Ahlrichs, Reinhart The Journal of Chemical Physics, Vol. 100, Issue 8 https://doi.org/10.1063/1.467146	journal	April 1994
Relativistic total energy using regular approximations van Lenthe, E.; Baerends, E. J.; Snijders, J. G. The Journal of Chemical Physics, Vol. 101, Issue 11 https://doi.org/10.1063/1.467943	journal	December 1994
Geometry optimizations in the zero order regular approximation for relativistic effects van Lenthe, Erik; Ehlers, Andreas; Baerends, Evert-Jan The Journal of Chemical Physics, Vol. 110, Issue 18 https://doi.org/10.1063/1.478813	journal	May 1999
Franck-Condon factors perturbed by damped harmonic oscillators: Solvent enhanced X 1 A g ↔ A 1 B 1u absorption and fluorescence spectra of perylene Wang, Chen-Wen; Yang, Ling; Zhu, Chaoyuan The Journal of Chemical Physics, Vol. 141, Issue 8 https://doi.org/10.1063/1.4893529	journal	August 2014
Molecular Physics Weber, Stefan; Timmel, Christiane; van der Est, Art Molecular Physics, Vol. 117, Issue 19 https://doi.org/10.1080/00268976.2019.1624309	journal	February 2019
Optical absorption and emission properties of rubrene: insight from a combined experimental and theoretical study Petrenko, T.; Krylova, O.; Neese, F. New Journal of Physics, Vol. 11, Issue 1 https://doi.org/10.1088/1367-2630/11/1/015001	journal	January 2009
Chemical Dynamics in Condensed Phases Nitzan, Abraham Oxford University Press https://doi.org/10.1093/oso/9780198529798.001.0001	book	April 2006
Density-functional exchange-energy approximation with correct asymptotic behavior Becke, A. D. Physical Review A, Vol. 38, Issue 6 https://doi.org/10.1103/physreva.38.3098	journal	September 1988
Structure–Function Relationship of Organic Semiconductors: Detailed Insights From Time-Resolved EPR Spectroscopy Biskup, Till Frontiers in Chemistry, Vol. 7 https://doi.org/10.3389/fchem.2019.00010	journal	February 2019
Impact of Side Chains of Conjugated Polymers on Electronic Structure: A Case Study Matt, Clemens; Lombeck, Florian; Sommer, Michael Polymers, Vol. 11, Issue 5 https://doi.org/10.3390/polym11050870	journal	May 2019
Vibrational Excitations in Weakly Coupled Single-Molecule Junctions: A Computational Analysis Seldenthuis, Johannes S.; van der Zant, Herre S. J.; Ratner, Mark A. arXiv https://doi.org/10.48550/arxiv.1002.4541	text	January 2010

Similar Records

Ultrafast Intersystem Crossing in Acetylacetone via Femtosecond X-ray Transient Absorption at the Carbon K-Edge

Journal Article · 2017 · Journal of the American Chemical Society · OSTI ID:1463399

Bhattacherjee, Aditi; Pemmaraju, Chaitanya Das; Schnorr, Kirsten; +2 more

Photo-assisted intersystem crossing: The predominant triplet formation mechanism in some isolated polycyclic aromatic molecules excited with pulsed lasers

Journal Article · 2015 · Journal of Chemical Physics · OSTI ID:22493457

Sears, Trevor J.

Photo-assisted intersystem crossing: The predominant triplet formation mechanism in some isolated polycyclic aromatic molecules excited with pulsed lasers

Journal Article · 2015 · Journal of Chemical Physics · OSTI ID:1213379

Johnson, Philip M.; Sears, Trevor J.

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Electron paramagnetic resonance spectroscopy
Excitation energies
Magnetic fields
Optical absorption
Optical properties
Oscillator strengths
Photoexcitations
Spin Chemistry
Spin-orbit interactions
Triplet state

Title: Initial-state preparation effects in time-resolved electron paramagnetic resonance experiments

Citation Formats

References (86)

Similar Records

Related Subjects