Unveiling anharmonic coupling by means of excited state ab initio dynamics: application to diarylethene photoreactivity

• Published in: Physical chemistry chemical physics : PCCP Vol. 21; no. 7; pp. 3606 - 3614
• Main Authors: Chiariello, Maria Gabriella, Raucci, Umberto, Coppola, Federico, Rega, Nadia
• Format: Journal Article
• Language: English
• Published: England Royal Society of Chemistry 13.02.2019
• Subjects: Adiabatic flow; Anharmonicity; Coupling (molecular); Energy gap; Molecular dynamics; Multiresolution analysis; Oscillations; Parameters; Potential energy; Quantitative analysis; Ring opening; Wavelet analysis; Wavelet transforms

In this work, excited state ab initio molecular dynamics together with a time resolved vibrational analysis is employed to shed light on the vibrational photoinduced dynamics of a well-known diarylethene molecule experiencing a ring opening reaction upon electronic excitation. The photoreactivity of...