Search results for "Nuclear motion"

Multicomponent Density-Functional Theory

2006

The coupling between electronic and nuclear motion plays an essential role in a wide range of physical phenomena.

Study of the Effects of Nuclear Motion on High Harmonic Generation in Simple Molecules

2010

Study of the effects of nuclear motion on High Harmonic Generation in simple molecules

2009

Are there dynamical effects in enzyme catalysis? Some thoughts concerning the enzymatic chemical step.

2015

Highlights • The possible role of enzymatic reaction dynamical effects is examined. • Solution reactions usefully inform the issue of dynamical effects in enzymes. • Division into regions containing and away from the transition state is important. • Motions in passage to/from the transition state need not lead to dynamical effects. • Transition State Theory is usually a reasonable description of enzyme kinetics.

Evidence of Nuclear Motion in H2-like Molecule by Means of High Order Harmonic Generation

2008

The dynamics of hydrogen-like molecules is investigated beyond the usual fixed nuclei approximation. The nuclear motion introduces in the familiar spectrum of emitted radiation additional regular lines whose separation is essentially given by the vibrational frequency of nuclear motion. A wavelet analysis of the emitted spectrum shows that the intensity of the harmonic lines is modulated with the same period of the nuclear motion; this suggests the possibility of the real-time control of the nuclear dynamics.

The influence of the quantum nature of nuclei in high harmonic generation from H$_2^+$-like molecular ions

2013

We study the full quantum dynamics of a simple molecular ion driven by an intense laser field. In particular we show that the quantum nature of the nuclear dynamics affects the emitted high harmonic generation (HHG) spectra, strongly reshaping the plateau region. In fact, it is evident that the characteristic flat trend is transformed into a descending trend, with the lower harmonics being two orders of magnitude more intense than the higher harmonics. We show that this effect is more pronounced in the lighter isotopic species of H$_2^+$ molecular ions and we also demonstrate that in this case the contribution to HHG from the antibonding electronic energetic surface is of the same order of …

Modelling the effect of nuclear motion on the attosecond time-resolved photoelectron spectra of ethylene

2014

arXiv:1403.5408