We have performed a detailed ab initio computation of the dipole moment surface, the vibrational transition moments, and the spectral lines for the water molecule. A total of 412 vibrational eigenstates were identified below 30 000 cm-1, corresponding to ≈85 000 vibrational transitions. In principle there are many billions of allowed vibration-rotation transitions between these eigenstates. In our most complete test calculations we constructed a list of 3 billion ($3\times 10^9$) lines. At room temperature, the computed monochromatic absorption coefficient is in good overall agreement with the hitra
International audienceThe theoretical calculations of dipole moments provide reliable compact inform...
$^{1)}$ K.I. Peterson. G.T. Fraser, and W. Klemperer, Can, J. Phys. 62, 1502 (1984). $^{2)}$ D.J. Ya...
The transformed dipole moment or C3v molecules has been worked out up to second order of approximati...
We have performed a detailed ab initio computation of the dipole moment surface, the vibrational tr...
AbstractThe use of ab initio methods to calculate line positions and associated transition intensiti...
AbstractThe use of ab initio methods to calculate line positions and associated transition intensiti...
Author Institution: Groupe de Spectrometrie Moleculaire et Atmospherique; U.M.R. CNRS 6089, Univers...
Author Institution: Department of Chemistry, University of VirginiaThe dipole moment distribution of...
This paper is the first part of a series devoted to the ab initio calculation of some vibrational pr...
Author Institution:Dipole moment matrix have been computed for a large number of transitions of astr...
Author Institution:Dipole moment matrix have been computed for a large number of transitions of astr...
Ab initio MD simulation of laser-matter interactions is a hot area in the study of the mechanisms of...
Ab initio MD simulation of laser-matter interactions is a hot area in the study of the mechanisms of...
Ab initio MD simulation of laser-matter interactions is a hot area in the study of the mechanisms of...
International audienceThe theoretical calculations of dipole moments provide reliable compact inform...
International audienceThe theoretical calculations of dipole moments provide reliable compact inform...
$^{1)}$ K.I. Peterson. G.T. Fraser, and W. Klemperer, Can, J. Phys. 62, 1502 (1984). $^{2)}$ D.J. Ya...
The transformed dipole moment or C3v molecules has been worked out up to second order of approximati...
We have performed a detailed ab initio computation of the dipole moment surface, the vibrational tr...
AbstractThe use of ab initio methods to calculate line positions and associated transition intensiti...
AbstractThe use of ab initio methods to calculate line positions and associated transition intensiti...
Author Institution: Groupe de Spectrometrie Moleculaire et Atmospherique; U.M.R. CNRS 6089, Univers...
Author Institution: Department of Chemistry, University of VirginiaThe dipole moment distribution of...
This paper is the first part of a series devoted to the ab initio calculation of some vibrational pr...
Author Institution:Dipole moment matrix have been computed for a large number of transitions of astr...
Author Institution:Dipole moment matrix have been computed for a large number of transitions of astr...
Ab initio MD simulation of laser-matter interactions is a hot area in the study of the mechanisms of...
Ab initio MD simulation of laser-matter interactions is a hot area in the study of the mechanisms of...
Ab initio MD simulation of laser-matter interactions is a hot area in the study of the mechanisms of...
International audienceThe theoretical calculations of dipole moments provide reliable compact inform...
International audienceThe theoretical calculations of dipole moments provide reliable compact inform...
$^{1)}$ K.I. Peterson. G.T. Fraser, and W. Klemperer, Can, J. Phys. 62, 1502 (1984). $^{2)}$ D.J. Ya...
The transformed dipole moment or C3v molecules has been worked out up to second order of approximati...