How methylation affects S2(ππ∗) internal conversion in the simplest linear α,β-unsaturated carbonyl: a non-adiabatic dynamics perspective

<p><strong>critical_points_geometries.zip</strong></p> <p>This repository contains the XYZ files of the critical points computed at the hh-TDA-<span class="math-tex">\(\omega\)</span>PBEh/6-31G(d,p)&nbsp;(hh-TDA) and SA5-XMS(Im=0.3)-CASPT2(10,9)/cc-pVDZ (XMSPT2) levels of theory. Also, exmaple input files&nbsp;for MECI and geometry optimizations for TeraChem (hh-TDA level) and BAGEL (XMS-CASPT2).</p> <p>Notation:</p> <ul> <li>AC - Acrolein&nbsp;</li> <li>CR&nbsp;- Crotanaldehyde</li> <li>MVK - Methylvinylketone&nbsp;</li> <li>MA - Methacrolein&nbsp;</li> <li>S0min - Minimum of S0 electronic state</li> <li>S1min - Minimum of S1&nbsp;electronic state</li> <li>S2min - Minimum of S2&nbsp;electronic state</li> <li>S1S0_MECI - Minimum energy conical intersection at&nbsp;S1 and S0 electronic states&nbsp;intersection</li> <li>S2S1_MECI - Minimum energy conical intersection at&nbsp;S2&nbsp;and S1&nbsp;electronic states intersection</li> <li>NTpyr,&nbsp;CCpyr, N.... relates to the label of different MECI structures. Information regarding this nomenclature can be found in the Supporting Information of the paper.</li> </ul> <p>Computational details and extra information regarding these structures can be found in the main text and supporting information of the article.&nbsp;</p> <p>------------------------------------------------------------------------------------------------------------------------------------------</p> <p><strong>AIMS_ICs.zip</strong></p> <p>This repository contains all the initial conditions (ICs) sampled to perform the ab-initio multiple spawning dynamics simulations for acrolein (AC), crotanaldehyde (CR), methylvinylketone (MVK), and methacrolein (MA).</p> <p>For AC, CR, MVK and MA, 50 ICs were randomly sampled from a narrow window of 0.05 eV around 6.20 eV (from the calculated absorption spectra)</p> <p>For CR, 10 additional ICs were also sampled in addition to the 50, to ensure that the observed stalling in population decay around 600-900fs in not due to undersampling.</p> <p>All IC files are named as ICXXXX.dat where XXXX = randomly selected IC number</p> <p>Each IC file contains the cartesian coordinates in Bohr and the corresponding nuclear velocities in Bohr/atomic unit.</p> <p>&nbsp;</p>