PhotochemCAD 3: Diverse Modules for Photophysical Calculations with Multiple Spectral Databases

Taniguchi, Masahiko; Du, Hai; Lindsey, Jonathan S.

doi:10.1111/php.12862

PhotochemCAD 3: Diverse Modules for Photophysical Calculations with Multiple Spectral Databases

Journal Article · Mon Feb 12 00:00:00 EST 2018 · Photochemistry and Photobiology

DOI:https://doi.org/10.1111/php.12862· OSTI ID:1420212

Taniguchi, Masahiko ^[1]; Du, Hai ^[1]; Lindsey, Jonathan S. ^[1]

Department of Chemistry North Carolina State University Raleigh NC

Abstract

The Photochem CAD program, developed over 30 years, is described comprehensively with focus on features of the most recent version (Photochem CAD 3). The program is equipped with a streamlined user interface and provisions for handling multiple spectral databases. Eight modules enable calculations to be performed on the basis of the spectra in the databases. The calculational modules provide results concerning properties of individual compounds (oscillator strength, transition dipole moment, natural radiative lifetime), interactions of multiple compounds (Förster energy transfer, Dexter energy transfer, analysis of energy transfer among an array of chromophores) and composition of mixtures (multicomponent analysis). Synthetic spectra (blackbody radiator, Gaussian and Lorentzian curves, delta functions) also can be generated. For comparison and calculation, synthetic and experimental spectra can be shifted along both coordinate axes and combined by addition, subtraction and use of multiplicative factors. The core databases (described in the companion paper) have been expanded to 339 compounds for which absorption spectra (including molar absorption coefficient, ε ), fluorescence spectra (including fluorescence quantum yield, Φ _f ) and references to the primary literature have been included where available (552 spectra altogether). A database of 31 solar spectra also is included. Each calculational module is described along with illustrative examples.

View Accepted Manuscript (Publisher)

Sponsoring Organization:: USDOE

Grant/Contract Number:: FG02-05ER15661

OSTI ID:: 1420212

Alternate ID(s):: OSTI ID: 1541619

Journal Information:: Photochemistry and Photobiology, Journal Name: Photochemistry and Photobiology Journal Issue: 2 Vol. 94; ISSN 0031-8655

Publisher:: Wiley-BlackwellCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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