Conical Intersections: Electronic Structure, Dynamics and Spectroscopy

By W. Domcke, D. Yarkony, H. Köppel. 2004

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A general method to describe intersystem crossing dynamics in trajectory surface hopping (2015, background): “To summarize, given some initial geometry R(t), velocity v(t), acceleration a(t), coefficients c(t) and active state β(t), the following steps should be performed to propagate the dynamics 1The simulations were performed on seleno-acrolein at the CASSCF(6,5)/ano-rcc-vdzp level of theory including tw”
Comparison of algorithms for conical intersection optimisation using semiempirical methods (2007, neutral): “The vital role that conical intersections play in many photochemical processes is well-known [1,2].”
Ultrafast dynamics in isolated molecules and molecular clusters (2006, background): “This is a common phenomenon for all multidimensional hyper-surfaces and leads to very fast internal conversion processes with time constants on the order of a few 10 fs (Yarkony 1996, Domcke & Stock 1997, Worth & Cederbaum 2004).”
Going beyond the vertical approximation with time‐dependent density functional theory (2016, methodology): “More in detail, the so-called Linear Vibronic Coupling (LVC) approach accounts for displacements of the equilibrium positions only and assumes that the inter-electronic coupling is a linear function of the coordinates, while the Quadratic Vibronic Coupling (QVC) model also considers differences in t”