Full-dimensional quantum dynamics of vibrationally highly excited NHD2.

We report on full-dimensional vibrational quantum dynamics of the highly excited ammonia isotopologue NHD(2) using a newly developed potential energy surface and the MCTDH program package. The calculations allow to realistically simulate an infrared laser induced stereomutation reaction at the pyramidal nitrogen atom in the femtosecond time domain. Our results allow for a thorough qualitative and quantitative understanding of infrared photoinduced stereomutation kinetics, the underlying quantum dynamics, and the reaction mechanisms.

1/f fluctuations of DNA temperature at thermal denaturation.

We theoretically investigated the temperature fluctuations of DNA close to denaturation and observed a strong enhancement of these fluctuations at the critical temperature. Although in a much lower frequency range, such a sharp increase was also reported in the recent experimental work of Nagapriya [Phys. Rev.

Slow periodic oscillations in time domain dynamics of NO2.

The authors investigated the time domain nonadiabatic dynamics of NO2 on the coupled X 2A1 and A 2B2 electronic states by launching wave packets on the excited electronic state and focused on the evolution at long times (t>200 fs), which has received little attention up to now. The authors showed that the initial fast spreading of the wave packets is followed at all energies by slow periodic intramolecular vibronic energy redistribution (IVER) with periods in the range of 0.3 to several tens of picoseconds.

Quantum mechanical and quasiclassical investigations of the time domain nonadiabatic dynamics of NO2 close to the bottom of the X 2A1 - A 2B2 conical intersection.

We use the effective Hamiltonian that we recently fitted against the first 306 experimentally observed vibronic transitions of NO2 [Joyeux et al., J. Chem.

Classical and quantum-mechanical plane switching in CO2.

Classical plane switching takes place in systems with a pronounced 1:2 resonance, where the degree of freedom with the lowest frequency is doubly degenerate. Under appropriate conditions, one observes a periodic and abrupt precession of the plane in which the doubly degenerate motion takes place. In this article, we show that quantum plane switching exists in CO(2).