The far-wing line shape theory within the binary collision and quasistatic framework developed previously for linear molecules using the coordinate representation has been generalized to symmetric- and asymmetric-top molecular systems. However, due to more variables needed to specify the orientation of these complicated molecules, one has to evaluate multidimensional integrals with higher dimensionality and this would be intractable for practical calculations. In cases where the anisotropic interaction contains cyclic coordinates, one can carry out the integration of the density matrix over these coordinates analytically and obtain the ‘‘averaged’’ density matrix. This reduces the dimensionality of the multidimensional integrals and thus dramatically reduces the computational time necessary to obtain converged results. In addition, a new interpolation method that enables one to treat more realistic potential models has been formulated. Using these results, calculations for the band-average far-wing line shapes and corresponding absorption coefficients in the spectral range 300–1100 cm-1 have been carried out for H2O–H2O and H2O–N2 pairs for a few temperatures. These results improve the agreement with experimental data over previous calculations that were limited in the number of states that could be included and in the sophistication of the anisotropic interaction potential model that was used.
The purpose of The Journal of Chemical Physics is to bridge a gap between journals of physics and journals of chemistry by publishing quantitative research based on physical principles and techniques, as applied to "chemical" systems. Just as the fields of chemistry and physics have expanded, so have chemical physics subject areas, which include polymers, materials, surfaces/interfaces, and biological macromolecules, along with the traditional small molecule and condensed phase systems. The Journal of Chemical Physics (JCP) is published four times per month (48 issues per year) by the American Institute of Physics.
The American Institute of Physics (AIP) is a 501(c)(3) not-for-profit membership corporation created for the purpose of promoting the advancement and diffusion of the knowledge of physics and its application to human welfare. It is the mission of the Institute to serve the sciences of physics and astronomy by serving its member societies, by serving individual scientists, and by serving students and the general public.
As a "society of societies," AIP supports ten Member Societies and provides a spectrum of services and programs devoted to advancing the science and profession of physics. A pioneer in digital publishing, AIP is also one of the world's largest publishers of physics journals and produces the publications of more than 25 scientific and engineering societies through its New York-based publishing division.
