Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
113 (2000), S. 98-106
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
An improved theoretical long-range dispersion plus induction dipole moment surface for N2-Ar is presented, and detailed numerical simulations are used to test its predictions against experimental far-IR and mid-IR spectra using two previously-reported potential energy surfaces. As was found in earlier work on the mid-IR spectrum using a pure induction dipole surface, the MMSVmod potential of Jäger et al. [J. Chem. Soc. Faraday Discuss. 97, 105 (1994)] yields distinctly better agreement with both experiments than does the XC-3 potential of Dham et al. [J. Chem. Phys. 103, 8477 (1995)]. However, the new dipole surface yields slightly poorer agreement with certain features of the experimental mid-IR and far-IR spectra, which suggests that the existing theoretical values and derivatives with respect to the bond length of some of the permanent moment and (hyper)polarizability properties of N2 need improvement. © 2000 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.481778
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