Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …

A newly proposed quantum chemical approach for ab initio calculations of electronic spectra
of molecular systems is applied to the molecules ethene, trans‐1, 3‐butadiene, and trans …

The nature and energetics of the low-lying singlet states of polyenes have presented
significant challenges for electronic structure methods. This is particularly true for …

Doubly excited states play important roles in the low-energy region of the optical spectra of
polyenes and their investigation has been subject of theoretical and experimental studies for …

The combined density functional theory/multireference configuration interaction (DFT/MRCI)
method [Grimme and Waletzke. J. Chem. Phys. 1999, 111, 5645] has been employed to …

Ab initio multiple spawning simulations of the photochemical reaction dynamics of s-trans-1,
3-butadiene were performed. It is found that nonadiabatic events involving two low-lying …

We suggest for linear conjugated polyenes a twin state model which represents the ground
state (S0) and first excited state (S1) as a superposition of mainly two mesomeric structures …

Ultrafast photodynamics in a 1, 3, 5‐hexatriene are studied using femtosecond time‐
resolved photoionization and photoelectron spectroscopy. The trans and cis isomers have …

The photochemistry of rhodopsin and bacterio-rhodopsin has taught us that linear polyenes
can efficiently photoisomerize, even when they are enclosed in well-defined molecular …

We propose a computational strategy that enables ionic and covalent ππ* excited states to
be described in a balanced way. This strategy depends upon (1) the restricted active space …