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dc.creatorLamouroux, Julienen_US
dc.creatorHartmann, Jean-Michelen_US
dc.creatorTran, Haen_US
dc.creatorSnels, Marcelen_US
dc.creatorStefani, Stefaniaen_US
dc.creatorPiccioni, Giuseppeen_US
dc.date.accessioned2013-07-16T21:34:30Z
dc.date.available2013-07-16T21:34:30Z
dc.date.issued2013en_US
dc.identifier2013-RG-06en_US
dc.identifier.urihttp://hdl.handle.net/1811/55220
dc.descriptionAuthor Institution: Laboratoire Interuniversitaire des Systemes Atmospheriques (LISA, CNRS UMR 7583),Universite Paris-Est Creteil, Universite Paris Diderot, Institut Pierre-Simon Laplace, 94010 Creteil Cedex, France; ISAC-CNR, Via del Fosso del Cavaliere, 100 00133 Rome, Italy; IAPS-IASF, Via del Fosso del Cavaliere, 100 00133 Rome, Italyen_US
dc.description.abstract\textit{Ab initio} calculations of line-mixing effects in $CO_2$ infrared bands are presented and compared with experiments. The predictions were carried using requantized Classical Dynamics Molecular Simulations (rCDMS) based on an approach previously developed and successfully tested for $CO_2$ isolated line shapes, \textit{Phys.~Rev.~Lett. A} nderline{\textbf{87}} (2013), 013403.}. Using classical dynamics equations, the force and torque applied to each molecule by the surrounding molecules (described by an \textit{ab initio} intermolecular potential) are computed at each time step. This enables, using a requantization procedure, to predict dipole and isotropic polarizability auto-correlation functions whose Fourier-Laplace transforms yield the spectra. The quality of the rCDMS calculations is demonstrated by comparisons with measured spectra in the spectral regions of the $3\nu_3$ and $2\nu_1+2\nu_2+\nu_3$ Infrared bands nderline{\textbf{112}} (2011), 925-936.}.en_US
dc.language.isoenen_US
dc.publisherOhio State Universityen_US
dc.titleAB INITIO CLASSICAL DYNAMICS SIMULATIONS OF $CO_2$ LINE-MIXING EFFECTS IN INFRARED BANDSen_US
dc.typeArticleen_US
dc.typeImageen_US
dc.typePresentationen_US


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