Excited state molecular dynamics simulations of nonlinear push–pull chromophores
نویسندگان
چکیده
منابع مشابه
Evaluating excited state atomic polarizabilities of chromophores.
Ground and excited state dipoles and polarizabilities of the chromophores N-methyl-6-oxyquinolinium betaine (MQ) and coumarin 153 (C153) in solution have been evaluated using time-dependent density functional theory (TD-DFT). A method for determining the atomic polarizabilities has been developed; the molecular dipole has been decomposed into atomic charge transfer and polarizability terms, and...
متن کاملSemiclassical Molecular Dynamics Simulations of the Excited State Photodissociation Dynamics of H2O in the AB1 Band†
The photodissociation dynamics of H2O in the AB1 band is investigated by implementing a recently developed time-sliced semiclassical initial value representation method (Burant, J. C.; Batista, V. S. J. Chem. Phys. 2002, 116, 2748). The capabilities of the computational method are explored as applied to calculations of partial and total photodissociation cross sections associated with highly ex...
متن کاملMolecular dynamics simulations of cooling in laser-excited heme proteins.
In transient optical experiments the absorbed photon raises the vibrational temperature of the chromophore. In heme proteins at room temperature conversion of a 530-nm photon into vibrational energy is estimated to raise the temperature of the heme by 500-700 K. Cooling of the heme is expected to occur mainly by interacting with the surrounding protein. We report molecular dynamics simulations ...
متن کاملSemiclassical molecular dynamics simulations of excited state double-proton transfer in 7-azaindole dimers
An ab initio excited state potential energy surface is constructed for describing excited state double proton transfer in the tautomerization reaction of photo-excited 7-azaindole dimers, and the ultrafast dynamics is simulated using the semiclassical ~SC! initial value representation ~IVR!. The potential energy surface, determined in a reduced dimensionality, is obtained at the CIS level of qu...
متن کاملAuger decay calculations with core-hole excited-state molecular-dynamics simulations of water.
We report a new theoretical procedure for calculating Auger decay transition rates including effects of core-hole excited-state dynamics. Our procedure was applied to the normal and first resonant Auger processes of gas-phase water and compared to high-resolution experiments. In the normal Auger decay, calculated Auger spectra were found to be insensitive to the dynamics, while the repulsive ch...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Chemical Physics Letters
سال: 2003
ISSN: 0009-2614
DOI: 10.1016/s0009-2614(02)01583-x