
Accession Number : ADA282011
Title : The AtomAtom Potential in PressureBroadened Line Width Calculations for XY2AB: New Expressions in the II(R), II(L), and I(R) Representations.
Descriptive Note : Technical rept.,
Corporate Author : MASSACHUSETTS UNIV LOWELL CENTER FOR ATMOSPHERIC RESEARCH
Personal Author(s) : Gamache, R. R. ; Neshyba, S. P.
Report Date : AUG 1993
Pagination or Media Count : 50
Abstract : With the help of symbolic manipulations in FORTRAN and MATHEMATICA, we have computerized the procedure for obtaining atomatom intermolecular potentials from the twocenter expansion. We have calculated the atomatom potential for an XY2 molecule (C2 sub v symmetry) and a linear, AB molecule with the XY2 molecule positioned in the moleculefixed axes at three different orientations (representations) labeled I sup R, II sup R, II sup L. We have found that the previous development of the atomatom potential in the II sup R representation is incorrect, leading to a mixed formulation with electrostatic terms in the I sup R and atomatom terms in the III sup L representation. Broadeningcoefficient calculations presented there show that when the correct potential is used anomalous oscillations in the Ka'=1 transitions for O3 broadened by N2 disappear. Further investigation has shown that the variations can be associated with particular quantum symmetries. Improved agreement with the experimental measurements is observed.
Descriptors : *ATOMS, *MOLECULES, *POTENTIAL THEORY, *ATOMIC PROPERTIES, *COLLISION BROADENING, FREQUENCY BANDS, PRESSURE, MOLECULAR STATES, TRANSITIONS, COMPUTATIONS, LINEAR SYSTEMS, INTERACTIONS, NITROGEN, OZONE.
Subject Categories : Atomic and Molecular Physics and Spectroscopy
Inorganic Chemistry
Numerical Mathematics
Distribution Statement : APPROVED FOR PUBLIC RELEASE