Add to ORKGInternational audienceFloppy molecular systems are very challenging since a normal mode description is not possible for the description of large amplitude motion. In this talk, I will present a spectroscopic analysis of the accuracy of therecent ab initio potential of H2O-H2 for which several experimental data are now available. I willalso present the efficiency of a reduced dimensional model which can reproduce rovibrational boundstates with a good accuracy. In the last part, I will present the application of this two-body potentialfor the calculation of Translation-Rotation states of hydrogen in water clathrates
International audienceVibrational relaxation cross sections of the H2O(υ2=1) bending mode by H2 mole...
In this paper we report new calculations of the shape of the Raman rotational lines of hydrogen in s...
$^{\ast}$Support from the National Science Foundation Grant No. CHESI-01131 is gratefully acknowledg...
International audienceFloppy molecular systems are very challenging since a normal mode description ...
Gas hydrates are nanoporous crystalline solids composed of hydrogen-bonded watermolecules forming ca...
Author Institution: Department of Chemistry, New York University, New York, NY 10003The coupled tran...
International audienceIn this study, we examine the effect of a flexible description of the clathrat...
International audienceWe report a theoretical study of the frequency shift (redshift) of the stretch...
International audienceThe study of small/medium size molecules inside nanoscale cavities of diverse ...
It is common to represent molecules by "ball-and-stick" models that represent static positions of at...
Author Institution: Department of Chemistry, University of Waterloo, Waterloo, Ontario; N2L 3G1, Can...
Water, an essential ingredient of life, is prevalent in space and various media. H$_2$O in the gas p...
Calculations of the Raman Q-branch line shifts and line widths of H2 in water at three different pre...
In this study, we examine the effect of a flexible description of the clathrate hydrate framework on...
The study of small/medium size molecules inside nanoscale cavities of diverse host material, e.g.,cl...
International audienceVibrational relaxation cross sections of the H2O(υ2=1) bending mode by H2 mole...
In this paper we report new calculations of the shape of the Raman rotational lines of hydrogen in s...
$^{\ast}$Support from the National Science Foundation Grant No. CHESI-01131 is gratefully acknowledg...
International audienceFloppy molecular systems are very challenging since a normal mode description ...
Gas hydrates are nanoporous crystalline solids composed of hydrogen-bonded watermolecules forming ca...
Author Institution: Department of Chemistry, New York University, New York, NY 10003The coupled tran...
International audienceIn this study, we examine the effect of a flexible description of the clathrat...
International audienceWe report a theoretical study of the frequency shift (redshift) of the stretch...
International audienceThe study of small/medium size molecules inside nanoscale cavities of diverse ...
It is common to represent molecules by "ball-and-stick" models that represent static positions of at...
Author Institution: Department of Chemistry, University of Waterloo, Waterloo, Ontario; N2L 3G1, Can...
Water, an essential ingredient of life, is prevalent in space and various media. H$_2$O in the gas p...
Calculations of the Raman Q-branch line shifts and line widths of H2 in water at three different pre...
In this study, we examine the effect of a flexible description of the clathrate hydrate framework on...
The study of small/medium size molecules inside nanoscale cavities of diverse host material, e.g.,cl...
International audienceVibrational relaxation cross sections of the H2O(υ2=1) bending mode by H2 mole...
In this paper we report new calculations of the shape of the Raman rotational lines of hydrogen in s...
$^{\ast}$Support from the National Science Foundation Grant No. CHESI-01131 is gratefully acknowledg...