AB INITIO CLASSICAL DYNAMICS SIMULATIONS OF $CO_2$ LINE-MIXING EFFECTS IN INFRARED BANDS

Research Projects

Organizational Units

Journal Issue

Abstract

\textit{Ab initio} calculations of line-mixing effects in CO2 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 CO2 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 3ν3 and 2ν1+2ν2+ν3 Infrared bands nderline{\textbf{112}} (2011), 925-936.}.

Description

Author 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, Italy

Keywords

Citation