Publication Date

5-1977

Advisor(s) - Committee Chair

Earl Pearson, Curtis Wilkins, Lowell Shank

Degree Program

Department of Chemistry

Degree Type

Master of Science

Abstract

Given the proper equations and the appropriate set of selection rules, a computer can be programmed to simulate the spectrum of a molecule. This study deals with the rotational spectrum of a symmetric top molecule. The program itself was written in several subroutine blocks. By doing this the computing time was reduced by 70% over similar programs.

The program can be used to simulate the spectrum of a molecule if the transition polarization type and the rotational constants are known. However, if the type of transition polarization or constants is unknown, the program can be used as a tool for data determination.

Disciplines

Chemistry | Physical Sciences and Mathematics

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