DIGITAL COMPUTER ANALYSIS OF VIBRATION ROTATION SPECTRA: APPLICATION TO THE $\nu_{3}$ BAND OF OZONE

Loading...
Thumbnail Image

Date

1962

Journal Title

Journal ISSN

Volume Title

Publisher

Ohio State University

Research Projects

Organizational Units

Journal Issue

Abstract

A large amount of the computational burden involved in analyzing a vibration-rotation band has been shifted to the digital computer, thereby saving time, reducing errors, and providing specific criteria for the determination of band constants. The initial program determines the transition frequency in wavenumbers of the absorption line, given the chart position and calibration points (such as position of higher order emission lines). Correction for the index of refraction of air is accomplished by direct use of Edlen's formula. A least squares subroutine is then utilized to fit the absorption lines or the energy levels (having taken proper linear combinations) to the model. The program has been successfully applied to linear, symmetric $top,^{1}$ and asymmetric top $molecules.^{2}$ In the latter case use was made of a program for the determination of asymmetric rotor energy $levels^{2}$ adapted to include centrifugal distortion. The least squares program utilizes orthogonalized functions and is extremely fast and stable. Provision has been made for weighting, and the results include an abbreviated statistical analysis and a determination of the function at points other than those fitted. The use of these programs will be described in the analysis of the $\nu_{3}$ vibration-rotation band of ozone.

Description

$^{1}$ S. Broderson and E. H. Richardson, J. Mol. Spectroscopy 6, 265 (1961). $^{2}$ D. Kivelson and E. B. Wilson, J. Chem. Phys, 20, 1575 (1961). $^{3}$ R. Beaudet, unpublished.
Author Institution: Geophysics Research Directorate, Air Force Cambridge Research Laboratories.

Keywords

Citation