Version 3.20 adds a large number of totally resonant sextet (TRS) PAHs, denoted as "Clar PAHs" for simplicity, containing armchair edges with a number of carbons ranging from 18 up to 150. The spectra of both neutral and charged (cations and anions) Clar PAHs are added.
Version 3.10 (internal) added the PAHs containing only straight edges as described in Ricca et al. (2018), which include even-carbon (neutral and charged) PAHs ranging in size from C₂₂H₁₂ to C₁₄₈H₃₀ and odd-carbon (neutral and charged) PAHs ranging in size from C₃₁H₁₅ to C₁₂₇H₃₁.
Version 3.00 introduced multiple scale factors and has the Gaussian options for each run are more fully described. A large number of new species were added, including species with 5- and 7- membered rings, additional oval species, species with bay regions, species with side groups, some acridene species, and the neutral species from Mackie et al. (2015), with 1525 CnHm and 803 fully dehydrogenates species.
Theoretical database This version has multiple scale factors and the Gaussian options for each run are more fully described. A large number of new species have been added, including species with 5- and 7- membered rings, additional oval species, species with bay regions, species with side groups, some acridene species, and the neutral species from Mackie et al. (2015), with 1519 CnHm and 797 fully dehydrogenates species.
Final and complete version 2.00 computational database
Complete theoretical database
Complete theoretical database
Complete theoretical database with updated geometries, some minor fixes and 8 duplicates removed.
First theoretical pah database
Library of Laboratory Measured Spectra
Version 3.00 of the library of laboratory-measured spectra adds the neutral spectra of eight nitrogen containing PAHs (PANHs) from the acridine family (see Mattioda et. al 2017), ranging in size from C₁₃H₉N to C₂₁H₁₃N. Furthermore, this update corrects an issue concerning the duplication of A-values between the cation and anion counterparts of members of the dibenzopolyacene family (see Mattioda et. al 2014).
October 27 2009 version, added missing laboratory spectrum
Library of Laboratory Measured Cluster Spectra
Version 1.00 of the cluster database contains a series of spectra for each of the molecules naphthalene, anthracene, phenanthrene, pyrene, chrysene, perylene, and benzo[ghi]perylene measured with matrix isolation in solid argon ice at 5K. Each spectrum of a series is measured at a distinct concentration of PAH molecules embedded in the argon ice. Clustering effects due to increasing concentration of PAHs are therefore readily apparent in each series.
Library of Computed Cluster Spectra
Theoretical cluster database This version contains data of neutral PAH clusters for pyrene, coronene, ovalene, tribenzoperopyrene from Ricca, Bauschlicher, & Allamandola 2013, ApJ 776,31. Please refer to this article for details on the theoretical methods, clusters' conformations, energetics, binding energies per carbon, shifts in band positions with clustering.
You are kindly asked to consider the following references for citation when using the database:
C.W. Bauschlicher, Jr., A. Ricca, C. Boersma, L.J. Allamandola, "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 3.00 WITH UPDATED CONTENT AND THE INTRODUCTION OF MULTIPLE SCALING FACTORS", The Astrophysical Journal Supplement Series, 234, 32, 2018 10.3847/1538-4365/aaa019 —
C. Boersma, C.W. Bauschlicher, Jr., A. Ricca, A.L. Mattioda, J. Cami, E. Peeters, F. Sánchez de Armas, G. Puerta Saborido, D.M. Hudgins, and L.J. Allamandola, "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEBSITE AND ON/OFFLINE TOOLS", The Astrophysical Journal Supplement Series, 211, 8, 2014 10.1088/0067-0049/211/1/8 —
Mattioda, A. L., Hudgins, D. M., Boersma, C., Ricca, A., Peeters, E., Cami, J., Sánchez de Armas, F., Puerta Saborido, G., Bauschlicher, C. W., J., and Allamandola, L. J. "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: THE LABORATORY SPECTRA", The Astrophysical Journal Supplement Series, 251, 22, 2020 10.3847/1538-4365/abc2c8 —
4,233 species present in version 3.20 of the theoretical database (Sep 12, 2019)