This codebook.txt file was generated on February 22, 2025, by Shahzad Alam Recommended citation for the data: Alam, Shahzad; Liu, Yicheng; Holmes, Russell J; Frontiera, Renee R. (2025). The experimental and modeled resonance Raman and absorption dataset for pentacene polaritons measured at various angles taken in the Frontiera lab at the University of Minnesota in 2023 . Retrieved from the Data Repository for the University of Minnesota (DRUM), https://doi.org/10.13020/zdyh-dr21. ------------------- GENERAL INFORMATION ------------------- 1. Title of Dataset: The experimental and modeled resonance Raman and absorption dataset for pentacene polaritons measured at various angles taken in the Frontiera lab at the University of Minnesota in 2023 2. Author Information Principal Investigator Contact Information Name: Renee R Frontiera Institution: University of Minnesota Email: rrf@umn.edu ORCID: 0000-0001-8218-7574 Associate or Co-investigator Contact Information Name: Shahzad Alam Institution: University of Minnesota Email:alam0092@umn.edu ORCID: 0000-0001-9025-8651 Associate or Co-investigator Contact Information Name: Yicheng Liu Institution: University of Minnesota Email: liu01487@umn.edu ORCID: 0009-0001-6712-0061 Associate or Co-investigator Contact Information Name: Russell J. Holmes Institution: University of Minnesota Email: rholmes@umn.edu ORCID: 0000-0001-7183-3673 3. Date of data collection (single date, range, approximate date) 2023 4. Geographic location of data collection (where was data collected?): Kolthoff Hall, University of Minnesota 5. Information about funding sources that supported the collection of the data: The work was supported by the National Science Foundation through University of Minnesota MRSEC under DMR-2011401 and the U.S. Department of Energy Grant SC0023374 (R. R. F. and S. A.). R. J. H. acknowledges support from Ronald L. and Janet A. Christenson. Y. L. acknowledges support from a UMN College of Science and Engineering Fellowship. -------------------------- SHARING/ACCESS INFORMATION -------------------------- 1. Licenses/restrictions placed on the data: CC0 1.0 Universal http://creativecommons.org/publicdomain/zero/1.0/ 2. Links to publications that cite or use the data: TBD 3. Links to other publicly accessible locations of the data: NA 4. Links/relationships to ancillary data sets: NA 5. Was data derived from another source? no --------------------- DATA & FILE OVERVIEW --------------------- 1. File List Absorption data.zip Filename: 27nmpentacene_cavity_hopfield.csv Short description: This file contains the Hopfield coefficients for LP, MP1, MP2 and UP state for the 27 nm pentacene cavity. Filename: 27nmpentacene_cavity_model.csv Short description: This file contains the coupled harmonic oscillator data that was used to model the angle-resolved reflectivity for the 27 nm pentacene cavity. Filename: 27nmpentacene_cavity_refelction.csv Short description: This file contains the angle-resolved reflectivity data for the 27 nm pentacene cavity. Filename: 27nmpentacene_thinfilm_refelction.csv Short description: This file contains the angle-resolved reflectivity data for the 27 nm pentacene thin film. Filename: 39nmpentacene_cavity_hopfield.csv Short description: This file contains the Hopfield coefficients for LP, MP1, MP2 and UP state for the 39 nm pentacene cavity. Filename: 39nmpentacene_cavity_model.csv Short description: This file contains the coupled harmonic oscillator data that was used to model the angle-resolved reflectivity for the 39 nm pentacene cavity. Filename: 39nmpentacene_cavity_refelction.csv Short description: This file contains the angle-resolved reflectivity data for the 39 nm pentacene thin film. Filename: Branchsplitting_bothcavity.csv Short description: This file contains the branch splitting values for the 27 and 39 nm pentacene cavities. Modeled Absorption data.zip Filename: 27nmpentacene_cavity_modelabs_allangle.xlsx Short description: This file contains the modeled absorption cross section data for 27 nm pentacene cavity. Filename: 27nmpentacene_thinfilm_modelabs_allangle.xlsx Short description: This file contains the modeled absorption cross section data for 27 nm pentacene thin film. Filename: 39nmpentacene_cavity_modelabs_allangle.xlsx Short description: This file contains the modeled absorption cross section data for 39 nm pentacene cavity. Modeled Raman excitation profile data.zip Filename: 27nmpentacene_cavity_15degree_allREP.csv Short description: This file contains the modeled Raman excitation profile data for the 27 nm pentacene cavity for all Raman modes at 15 degrees. Filename: 27nmpentacene_cavity_20degree_allREP.csv Short description: This file contains the modeled Raman excitation profile data for the 27 nm pentacene cavity for all Raman modes at 20 degrees. Filename: 27nmpentacene_cavity_25degree_allREP.csv Short description: This file contains the modeled Raman excitation profile data for the 27 nm pentacene cavity for all Raman modes at 25 degrees. Filename: 27nmpentacene_cavity_30degree_allREP.csv Short description: This file contains the modeled Raman excitation profile data for the 27 nm pentacene cavity for all Raman modes at 30 degrees. Filename: 27nmpentacene_cavity_35degree_allREP.csv Short description: This file contains the modeled Raman excitation profile data for the 27 nm pentacene cavity for all Raman modes at 35 degrees. Filename: 27nmpentacene_cavity_40degree_allREP.csv Short description: This file contains the modeled Raman excitation profile data for the 27 nm pentacene cavity for all Raman modes at 40 degrees. Filename: 27nmpentacene_cavity_45degree_allREP.csv Short description: This file contains the modeled Raman excitation profile data for the 27 nm pentacene cavity for all Raman modes at 45 degrees. Filename: 27nmpentacene_cavity_50degree_allREP.csv Short description: This file contains the modeled Raman excitation profile data for the 27 nm pentacene cavity for all Raman modes at 50 degrees. Filename: 27nmpentacene_cavity_55degree_allREP.csv Short description: This file contains the modeled Raman excitation profile data for the 27 nm pentacene cavity for all Raman modes at 55 degrees. Filename: 27nmpentacene_cavity_60degree_allREP.csv Short description: This file contains the modeled Raman excitation profile data for the 27 nm pentacene cavity for all Raman modes at 60 degrees. Filename: 27nmpentacene_thinfilm_15degree_allREP.csv Short description: This file contains the modeled Raman excitation profile data for the 27 nm pentacene thin film for all Raman modes at 15 degrees. Filename: 27nmpentacene_thinfilm_30degree_allREP.csv Short description: This file contains the modeled Raman excitation profile data for the 27 nm pentacene thin film for all Raman modes at 30 degrees. Filename: 27nmpentacene_thinfilm_45degree_allREP.csv Short description: This file contains the modeled Raman excitation profile data for the 27 nm pentacene thin film for all Raman modes at 45 degrees. Filename: 39nmpentacene_cavity_15degree_allREP.csv Short description: This file contains the modeled Raman excitation profile data for the 39 nm pentacene cavity for all Raman modes at 15 degrees. Filename: 39nmpentacene_cavity_20degree_allREP.csv Short description: This file contains the modeled Raman excitation profile data for the 39 nm pentacene cavity for all Raman modes at 20 degrees. Filename: 39nmpentacene_cavity_25degree_allREP.csv Short description: This file contains the modeled Raman excitation profile data for the 39 nm pentacene cavity for all Raman modes at 25 degrees. Filename: 39nmpentacene_cavity_30degree_allREP.csv Short description: This file contains the modeled Raman excitation profile data for the 39 nm pentacene cavity for all Raman modes at 30 degrees. Filename: 39nmpentacene_cavity_35degree_allREP.csv Short description: This file contains the modeled Raman excitation profile data for the 39 nm pentacene cavity for all Raman modes at 35 degrees. Filename: 39nmpentacene_cavity_40degree_allREP.csv Short description: This file contains the modeled Raman excitation profile data for the 39 nm pentacene cavity for all Raman modes at 40 degrees. Filename: 39nmpentacene_cavity_45degree_allREP.csv Short description: This file contains the modeled Raman excitation profile data for the 39 nm pentacene cavity for all Raman modes at 45 degrees. Filename: 39nmpentacene_cavity_50degree_allREP.csv Short description: This file contains the modeled Raman excitation profile data for the 39 nm pentacene cavity for all Raman modes at 50 degrees. Filename: 39nmpentacene_cavity_55degree_allREP.csv Short description: This file contains the modeled Raman excitation profile data for the 39 nm pentacene cavity for all Raman modes at 55 degrees. Filename: 39nmpentacene_cavity_60degree_allREP.csv Short description: This file contains the modeled Raman excitation profile data for the 39 nm pentacene cavity for all Raman modes at 60 degrees. Resonance Raman data.zip Filename: 27nmpentacene_cavity_Ramanspectra_allangle_1.88eV.csv Short description: This file contains the resonance Raman data for the 27 nm pentacene cavity at all angles with 1.88 eV excitation. Filename: 27nmpentacene_cavity_Ramanspectra_allangle_1.94eV.csv Short description: This file contains the resonance Raman data for the 27 nm pentacene cavity at all angles with 1.94 eV excitation. Filename: 27nmpentacene_cavity_Ramanspectra_allangle_1.96eV.csv Short description: This file contains the resonance Raman data for the 27 nm pentacene cavity at all angles with 1.96 eV excitation. Filename: 27nmpentacene_cavity_Ramanspectra_allangle_2.09eV.csv Short description: This file contains the resonance Raman data for the 27 nm pentacene cavity at all angles with 2.09 eV excitation. Filename: 27nmpentacene_thinfilm_Ramanspectra_allangle_1.88eV.csv Short description: This file contains the resonance Raman data for the 27 nm pentacene thin film at all angles with 1.88 eV excitation. Filename: 27nmpentacene_thinfilm_Ramanspectra_allangle_1.94eV.csv Short description: This file contains the resonance Raman data for the 27 nm pentacene thin film at all angles with 1.94 eV excitation. Filename: 27nmpentacene_thinfilm_Ramanspectra_allangle_1.96eV.csv Short description: This file contains the resonance Raman data for the 27 nm pentacene thin film at all angles with 1.96 eV excitation. Filename: 27nmpentacene_thinfilm_Ramanspectra_allangle_2.09eV.csv Short description: This file contains the resonance Raman data for the 27 nm pentacene thin film at all angles with 2.09 eV excitation. Filename: 39nmpentacene_cavity_Ramanspectra_allangle_1.88eV.csv Short description: This file contains the resonance Raman data for the 39 nm pentacene cavity at all angles with 1.88 eV excitation. Filename: 39nmpentacene_cavity_Ramanspectra_allangle_1.94eV.csv Short description: This file contains the resonance Raman data for the 39 nm pentacene cavity at all angles with 1.94 eV excitation. Filename: 39nmpentacene_cavity_Ramanspectra_allangle_1.96eV.csv Short description: This file contains the resonance Raman data for the 39 nm pentacene cavity at all angles with 1.96 eV excitation. Filename:39nmpentacene_cavity_Ramanspectra_allangle_2.09eV.csv Short description: This file contains the resonance Raman data for the 39 nm pentacene cavity at all angles with 2.09 eV excitation. Filename: cyclohexane_Ramanspectra_allangle_1.88eV.csv Short description: This file contains the Raman data for the cyclohexane at all angles with 1.88 eV excitation. Filename: cyclohexane_Ramanspectra_allangle_1.94eV.csv Short description: This file contains the Raman data for the cyclohexane at all angles with 1.94 eV excitation. Filename: cyclohexane_Ramanspectra_allangle_1.96eV.csv Short description: This file contains the Raman data for the cyclohexane at all angles with 1.96 eV excitation. Filename: cyclohexane_Ramanspectra_allangle_2.09eV.csv Short description: This file contains the Raman data for the cyclohexane at all angles with 2.09 eV excitation. 2. Relationship between files: All the files are related to the article submitted for publication to the Nature Chemistry entitled "Quantification of Nuclear Coordinate Activation on Polaritonic Potential Energy Surfaces". The files contain raw experimental and modeled absorption and resonance Raman data. 3. Additional related data collected that was not included in the current data package: None 4. Are there multiple versions of the dataset? no -------------------------- METHODOLOGICAL INFORMATION -------------------------- 1. Description of methods used for collection/generation of data: We mainly used resonance Raman spectroscopy and angle-resolved reflectivity to collect resonance Raman and absorption data for the two pentacene cavities and a pentacene thin film. 2. Methods for processing the data: We used IGOR Pro from WaveMetrics, Python and Matlab to analyze/process the raw data. 3. Instrument- or software-specific information needed to interpret the data: Knowledge about Raman spectroscopy setup is needed. Raman excitation profile and absorption was modeled using freely available program written by Anne Myers Kelly (https://datadryad.org/stash/dataset/doi:10.6071/M32Q0X). 4. Standards and calibration information, if appropriate: We used Raman spectrum of cyclohexane to calibrate the Raman shift in the Raman data and also used it to calculate differential Raman cross-section. 5. Environmental/experimental conditions: The data is taken in the ultrafast laser facility room of Frontiera lab. No additional extra care was taken to maintain the environmental conditions. 6. Describe any quality-assurance procedures performed on the data: NA 7. People involved with sample collection, processing, analysis and/or submission: Shahzad Alam collected all the Raman data and performed the resonance Raman intensity analysis. Yicheng Liu collected the angle-resolved reflectivity data. ----------------------------------------- DATA-SPECIFIC INFORMATION ----------------------------------------- All the files contain the variables listed within itself are pretty much self-explanatory. In short, there are resonance Raman data for the two pentacene cavities with pentacene thickness of 27 nm and 39 nm, and also the 27 nm pentacene thin film data. There are four different excitation conditions in the resonance Raman data which are indicated in the naming of the files. Files related to 27 nm pentacene cavity, 39 nm pentacene cavity and 27 nm pentacene thin film are indicated by the naming of the fie. ----------------------------------------- DATA TREE ----------------------------------------- +---Absorption data | \---Absorption data | 27nmpentacene_cavity_hopfield.csv | 27nmpentacene_cavity_model.csv | 27nmpentacene_cavity_refelction.csv | 27nmpentacene_thinfilm_refelction.csv | 39nmpentacene_cavity_hopfield.csv | 39nmpentacene_cavity_model.csv | 39nmpentacene_cavity_refelction.csv | Branchsplitting_bothcavity.csv | +---Modeled Absorption data | \---Modeled Absorption data | 27nmpentacene_cavity_modelabs_allangle.xlsx | 27nmpentacene_thinfilm_modelabs_allangle.xlsx | 39nmpentacene_cavity_modelabs_allangle.xlsx | +---Modeled Raman excitation profile data | \---Modeled Raman excitation profile data | 27nmpentacene_cavity_15degree_allREP.csv | 27nmpentacene_cavity_20degree_allREP.csv | 27nmpentacene_cavity_25degree_allREP.csv | 27nmpentacene_cavity_30degree_allREP.csv | 27nmpentacene_cavity_35degree_allREP.csv | 27nmpentacene_cavity_40degree_allREP.csv | 27nmpentacene_cavity_45degree_allREP.csv | 27nmpentacene_cavity_50degree_allREP.csv | 27nmpentacene_cavity_55degree_allREP.csv | 27nmpentacene_cavity_60degree_allREP.csv | 27nmpentacene_thinfilm_15degree_allREP.csv | 27nmpentacene_thinfilm_30degree_allREP.csv | 27nmpentacene_thinfilm_45degree_allREP.csv | 39nmpentacene_cavity_15degree_allREP.csv | 39nmpentacene_cavity_20degree_allREP.csv | 39nmpentacene_cavity_25degree_allREP.csv | 39nmpentacene_cavity_30degree_allREP.csv | 39nmpentacene_cavity_35degree_allREP.csv | 39nmpentacene_cavity_40degree_allREP.csv | 39nmpentacene_cavity_45degree_allREP.csv | 39nmpentacene_cavity_50degree_allREP.csv | 39nmpentacene_cavity_55degree_allREP.csv | 39nmpentacene_cavity_60degree_allREP.csv | \---Resonance Raman data \---Resonance Raman data 27nmpentacene_cavity_Ramanspectra_allangle_1.88eV.csv 27nmpentacene_cavity_Ramanspectra_allangle_1.94eV.csv 27nmpentacene_cavity_Ramanspectra_allangle_1.96eV.csv 27nmpentacene_cavity_Ramanspectra_allangle_2.09eV.csv 27nmpentacene_thinfilm_Ramanspectra_allangle_1.88eV.csv 27nmpentacene_thinfilm_Ramanspectra_allangle_1.94eV.csv 27nmpentacene_thinfilm_Ramanspectra_allangle_1.96eV.csv 27nmpentacene_thinfilm_Ramanspectra_allangle_2.09eV.csv 39nmpentacene_cavity_Ramanspectra_allangle_1.88eV.csv 39nmpentacene_cavity_Ramanspectra_allangle_1.94eV.csv 39nmpentacene_cavity_Ramanspectra_allangle_1.96eV.csv 39nmpentacene_cavity_Ramanspectra_allangle_2.09eV.csv cyclohexane_Ramanspectra_allangle_1.88eV.csv cyclohexane_Ramanspectra_allangle_1.94eV.csv cyclohexane_Ramanspectra_allangle_1.96eV.csv cyclohexane_Ramanspectra_allangle_2.09eV.csv