Molecular dynamics simulations for CO2 absorption spectra. I. Line broadening and the far wing of the ν3 infrared band
作者： J.-M. Hartmann , C. Boulet , H. Tran , M. T. Nguyen
DOI: 10.1063/1.3489349
关键词: Infrared 、 Atomic physics 、 Angular velocity 、 Center of mass 、 Spectral line 、 Diffusion (business) 、 Dipole 、 Relaxation (NMR) 、 Molecular dynamics 、 Chemistry
摘要: Classical molecular dynamics simulations (CMDS) have been carried out for gaseous CO2 starting from the intermolecular potential energy surface. Through calculations a large number of molecules treated as rigid rotors, various autocorrelation functions (ACFs) are obtained together with probabilities rotational changes. Those used in present paper ACFs center mass velocity and orientation, conditional probability change angular speed. They enable calculations, respectively, diffusion coefficient, infrared (dipolar) band shape including wings, individual line-broadening coefficients. It is shown that these free any adjustable parameter, lead to good agreement measured values. This expected previous studies coefficient coefficients, but it is, our knowledge, first demonstration interest CMDS prediction wings. ...
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