Quantum mechanical calculation of the collision-induced absorption spectra of N2-N2 with anisotropic interactions.

نویسندگان

  • Tijs Karman
  • Evangelos Miliordos
  • Katharine L C Hunt
  • Gerrit C Groenenboom
  • Ad van der Avoird
چکیده

We present quantum mechanical calculations of the collision-induced absorption spectra of nitrogen molecules, using ab initio dipole moment and potential energy surfaces. Collision-induced spectra are first calculated using the isotropic interaction approximation. Then, we improve upon these results by considering the full anisotropic interaction potential. We also develop the computationally less expensive coupled-states approximation for calculating collision-induced spectra and validate this approximation by comparing the results to numerically exact close-coupling calculations for low energies. Angular localization of the scattering wave functions due to anisotropic interactions affects the line strength at low energies by two orders of magnitude. The effect of anisotropy decreases at higher energy, which validates the isotropic interaction approximation as a high-temperature approximation for calculating collision-induced spectra. Agreement with experimental data is reasonable in the isotropic interaction approximation, and improves when the full anisotropic potential is considered. Calculated absorption coefficients are tabulated for application in atmospheric modeling.

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Collision-induced absorption with exchange effects and anisotropic interactions: theory and application to H2 - H2.

We discuss three quantum mechanical formalisms for calculating collision-induced absorption spectra. First, we revisit the established theory of collision-induced absorption, assuming distinguishable molecules which interact isotropically. Then, the theory is rederived incorporating exchange effects between indistinguishable molecules. It is shown that the spectrum can no longer be written as a...

متن کامل

Collision-induced absorption by N2 near 2.16μm: Calculations, model, and consequences for atmospheric remote sensing

Classicalmoleculardynamics simulations (CMDS) areused for calculationsof thecollision-induced absorption (CIA)bypureN2 in the (2.1–2.2μm)regionof thefirst overtoneband.They lead to reasonable (±15%) agreement with the only two laboratory measurements available, at 97 K and room temperature. Based on theseexperiment/theorycomparisons, empirical correctionsaremadeto theCMDS-calculatedCIAofpureN2 ...

متن کامل

Molecular dynamic program for simulation of molecular nitrogen N2 properties under high pressure

Molecular dynamic simulation program has been developed which can be used to model the static and dynamic properties of molecular nitrogen (N2) under high pressure. The dynamics of the N2 molecules accounts precisely both translational and rotational degrees of freedom. The rotational motion of the N2 molecule is approximated assuming constant moment of inertia of the nitrogen molecule. The pro...

متن کامل

First-principles binary diffusion coefficients for H, H₂, and four normal alkanes + N₂.

Collision integrals related to binary (dilute gas) diffusion are calculated classically for six species colliding with N2. The most detailed calculations make no assumptions regarding the complexity of the potential energy surface, and the resulting classical collision integrals are in excellent agreement with previous semiclassical results for H + N2 and H2 + N2 and with recent experimental re...

متن کامل

Quantum-Chemical and Solvatochromic analysis of solvent effects on the Electronic Absorption Spectra of Some Benzodiazepine Derivatives

ABSTRACT The solvatochromic behaviour of two ketonic derivatives of benzodiazepine namely 7-chloro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione (Clobazam®) and 5,(2-chlorophenyl)-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-one (Clonazepam®) were analysed in some selected solvents of different polarities using UV-Visible spectroscopy and DFT computational techniques. The solute-solvent interacti...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

عنوان ژورنال:
  • The Journal of chemical physics

دوره 142 8  شماره 

صفحات  -

تاریخ انتشار 2015