Conformationally controlled photochemistry studied by trajectory surface hopping

TL;DR

This review discusses trajectory surface hopping methods for studying conformationally controlled photochemistry, emphasizing their application in organic and vitamin D photochemistry, and covers techniques for generating initial conditions, spectra calculation, and quantum yield prediction.

Contribution

It provides a comprehensive overview of trajectory surface hopping techniques and their applications in conformationally controlled photochemistry, including recent methodological developments.

Findings

Trajectory surface hopping effectively models conformational effects in photochemistry.

Methods for generating Boltzmann ensembles improve initial condition accuracy.

Applications demonstrate the method's utility in organic and vitamin D photochemistry.

Abstract

This article reviews trajectory surface hopping methods to study conformationally controlled photochemistry. Besides focusing on the linear response time-dependent density functional theory surface hopping method, it reviews the generation of Boltzmann ensembles as starting conditions for photochemical dynamics, the calculation of electronic and vibronic absorption spectra, and the prediction of wavelength-dependent photochemical product quantum yields. Applications include organic photochemistry and vitamin D photochemistry.