From ab initio simulations of liquid water, the time-dependent friction functions and time-averaged non-linear effective bond potentials for the OH stretch and HOH bend vibrations are extracted. The obtained friction exhibits adiabatic contributions at and below the vibrational time scales, but also much slower non-adiabatic contributions, reflecting homogeneous and inhomogeneous line broadening mechanisms, respectively. Compared to the gas phase, hydration softens both stretch and bend potentials, which by itself would lead to a red-shift of the corresponding vibrational bands. In contrast, non-adiabatic friction contributions cause a spectral blue shift. For the stretch mode, the potential effect dominates and thus a significant re...
Journal ArticleA detailed analysis of the infrared lineshapes corresponding to the intramolecular bo...
The structure and structural dynamics of hydrogen bonded liquids were studied experimentally and the...
Multicolor infrared ultrafast spectroscopy is applied to investigate the vibrational relaxation dyna...
From ab initio simulations of liquid water, the time-dependent friction functions and time-averaged ...
From ab initio simulations of liquid water, the time-dependent friction functions and time-averaged ...
Author Institution: Department of Chemistry, Temple University; Office of Science and Technology, th...
A quantitative characterization of intermolecular and intramolecular couplings that modulate the ...
A quantitative characterization of intermolecular and intramolecular couplings that modulate the OH-...
Abstract. Following excitation of the H-O-H bending mode of pure liquid water, the stretching mode i...
A theoretical study of the water bend-to-libration energy transfer in liquid H2O has been performed ...
Abstract. Multicolor infrared ultrafast spectroscopy is applied to investigate the vibrational relax...
Multicolor infrared ultrafast spectroscopy is applied to investigate the vibrational relaxation dyna...
Abstract. The ultrafast frequency-resolved upconverted vibrational free induction decay (FID) of HDO...
An extension of the multiconfigurational SCF approach for the resolution of the vibrational problem ...
The results of the recent infrared pump−probe experiment are analyzed, in which the time evolution o...
Journal ArticleA detailed analysis of the infrared lineshapes corresponding to the intramolecular bo...
The structure and structural dynamics of hydrogen bonded liquids were studied experimentally and the...
Multicolor infrared ultrafast spectroscopy is applied to investigate the vibrational relaxation dyna...
From ab initio simulations of liquid water, the time-dependent friction functions and time-averaged ...
From ab initio simulations of liquid water, the time-dependent friction functions and time-averaged ...
Author Institution: Department of Chemistry, Temple University; Office of Science and Technology, th...
A quantitative characterization of intermolecular and intramolecular couplings that modulate the ...
A quantitative characterization of intermolecular and intramolecular couplings that modulate the OH-...
Abstract. Following excitation of the H-O-H bending mode of pure liquid water, the stretching mode i...
A theoretical study of the water bend-to-libration energy transfer in liquid H2O has been performed ...
Abstract. Multicolor infrared ultrafast spectroscopy is applied to investigate the vibrational relax...
Multicolor infrared ultrafast spectroscopy is applied to investigate the vibrational relaxation dyna...
Abstract. The ultrafast frequency-resolved upconverted vibrational free induction decay (FID) of HDO...
An extension of the multiconfigurational SCF approach for the resolution of the vibrational problem ...
The results of the recent infrared pump−probe experiment are analyzed, in which the time evolution o...
Journal ArticleA detailed analysis of the infrared lineshapes corresponding to the intramolecular bo...
The structure and structural dynamics of hydrogen bonded liquids were studied experimentally and the...
Multicolor infrared ultrafast spectroscopy is applied to investigate the vibrational relaxation dyna...