Data for Wavepacket insights into the photoprotection mechanism of the UV filter methyl anthranilate

Such energy redistribution hinders efficient relaxation of the electronic excited state, making methyl anthranilate a poor choice for an efficient, efficacious sunscreen chemical filter.<br><br>Data record consists of 13 data files in .csv format and 1 MATLAB file in .m format. Geometries of the S0,eq (S0_geom.csv), S1,eq (S1_geom.csv), and D+0,eq (D0+_geom.csv) states of MA contain atom labels (e.g. C) and Cartesian coordinates in four columns; distances are in Angstroms (Å).

All TR-PES transients are formatted as comma separated variable text files: each column is the photoelectron intensity at one time delay (labeled in the first row) with one eKE value per row (labeled in the first column). Files are labeled with the molecule, pump wavelength, probe wavelength, and a date (e.g. MA_344_285_18June2018.csv). The MATLAB code used to calculate the wavepacket “transients” is also contained herein as wavepacket.m.

The code takes user inputs such as the Franck-Condon factors and laser pulse spectral characteristics. The LIF spectrum of photoexcited MA (MA_LIF.csv) is also presented as two columns: pump photon energy and LIF intensity.