Excited states of methylene, polyenes, and ozone from heat-bath configuration interaction
The electronically excited states of methylene (CH2), ethylene (C2H4), butadiene (C4H6),
hexatriene (C6H8), and ozone (O3) have long proven challenging due to their complex …
hexatriene (C6H8), and ozone (O3) have long proven challenging due to their complex …
[HTML][HTML] Excited state non-adiabatic dynamics of the smallest polyene, trans 1, 3-butadiene. II. Ab initio multiple spawning simulations
The excited state non-adiabatic dynamics of the smallest polyene, trans 1, 3-butadiene (BD),
has long been the subject of controversy due to its strong coupling, ultrafast time scales and …
has long been the subject of controversy due to its strong coupling, ultrafast time scales and …
Excited state non-adiabatic dynamics of the smallest polyene, trans 1, 3-butadiene. I. Time-resolved photoelectron-photoion coincidence spectroscopy
AE Boguslavskiy, O Schalk, N Gador… - The Journal of …, 2018 - pubs.aip.org
The ultrafast excited state dynamics of the smallest polyene, trans-1, 3-butadiene, were
studied by femtosecond time-resolved photoelectron-photoion coincidence (TRPEPICO) …
studied by femtosecond time-resolved photoelectron-photoion coincidence (TRPEPICO) …
Oxidation-induced coupling reactions of bi (metallacycloprop-1-ene) complexes
The feasibility of coupling of two carbene ligands of biscarbene complexes LnM (CR2) 2 to
form alkene complexes LnM (η2-R2CCR2) was predicted theoretically as early as 1982 …
form alkene complexes LnM (η2-R2CCR2) was predicted theoretically as early as 1982 …
On the Fluorescence Properties and Nonradiative Transitions in Medium-Sized All-Trans Polyenes
MFSJ Menger, H Köppel - The Journal of Physical Chemistry A, 2023 - ACS Publications
The nonadiabatic photodynamics of all-trans linear polyenes with N= 4–8 conjugated
double bonds is studied from an electronic structure perspective. Excitation energies and …
double bonds is studied from an electronic structure perspective. Excitation energies and …
Sudden polarization and zwitterion formation as a pseudo-Jahn–Teller effect: a new insight into the photochemistry of alkenes
Y Wang, Y Liu, IB Bersuker - Physical Chemistry Chemical Physics, 2019 - pubs.rsc.org
We show that the intermediates of photochemical reactions—sudden polarization and
zwitterion formations—are consequences of the pseudo-Jahn–Teller effect (PJTE), which …
zwitterion formations—are consequences of the pseudo-Jahn–Teller effect (PJTE), which …
On the UV spectroscopy and photodynamics of octatetraene
The UV absorption spectrum of all-trans-octatetraene is reinvestigated theoretically,
focussing on the strongly dipole-allowed 1 A g–1 B u transition. The dynamical calculations …
focussing on the strongly dipole-allowed 1 A g–1 B u transition. The dynamical calculations …
Substituent effects on nonadiabatic excited state dynamics: Inertial, steric, and electronic effects in methylated butadienes
The photochemical dynamics of double-bond-containing hydrocarbons is exemplified by the
smallest alkenes, ethylene and butadiene. Chemical substituents can alter both decay …
smallest alkenes, ethylene and butadiene. Chemical substituents can alter both decay …
Site-selective isomerization of cyano-substituted butadienes: Chemical control of nonadiabatic dynamics
The photochemistry of organic chromophores generally involves the co-evolution of the
electronic and nuclear degrees of freedom. To obtain a specific and predetermined …
electronic and nuclear degrees of freedom. To obtain a specific and predetermined …
Nonadiabatic Investigation of the Electronic Spectroscopy of trans-1,3-Butadiene
SM Rabidoux, RJ Cave, JF Stanton - The Journal of Physical …, 2019 - ACS Publications
Low-lying UV spectroscopy of trans-1, 3-butadiene has been extensively studied by
experimentalists and theorists. Though a host of techniques has been applied to understand …
experimentalists and theorists. Though a host of techniques has been applied to understand …