Azulene is a prototypical molecule with ananomalousfluorescence from the second excited electronic state,thus violating Kasha’s rule, and with an emission spectrum thatcannot be understood within the Condon approximation. To betterunderstand the photophysi ...
Hagedorn wave packets have been used to compute single vibronic level (SVL) spectra efficiently in model harmonic potentials. To make the Hagedorn approach practical for realistic polyatomic molecules with anharmonicity, here we combine local harmonic Hage ...
Hagedorn functions are carefully constructed generalizations of Hermite functions to the setting of many-dimensional squeezed and coupled harmonic systems. Wavepackets formed by superpositions of Hagedorn functions have been successfully used to solve the ...
We present a numerically exact approach for evaluating vibrationally resolved electronic spectra at finite temperatures using the coherence thermofield dynamics. In this method, which avoids implementing an algorithm for solving the von Neumann equation fo ...
Accurate simulation of vibrationally resolved electronic (or vibronic) spectra requires not only an accurate evaluation of electronic structure but also a quantum mechanical treatment of nuclear motion. Solving the time-dependent Schrödinger equation (TDSE ...
In single vibronic level (SVL) fluorescence experiments, the electronically excited initial state is also excited in one or several vibrational modes. Because computing such spectra by evaluating all contributing Franck–Condon factors becomes impractical ( ...
