COMPUTER-ASSISTED ANALYSIS OF SINGLET-TRIPLET ROTATIONAL SPECTRA - APPLICATION TO CASE (A), CASE (B) AND CASE (AB) COUPLING CASES IN POLYATOMIC-MOLECULES

A non-graphical, character-based computer program for the least square s analysis of the high-resolution rotational spectra of singlet-triple t transitions in orthorhombic molecules has been developed under the A NSI C programming language. The program is applicable to molecules whi ch show either Hund's case (A) or case (B) or case (AB) type splitting s. Up to 22 rotational, spin, centrifugal distortion and spin-centrifu gal distortion constants may be varied, Only constants of the excited state may be fitted. The program has been tested under the HP-UX and D OS/Windows environments. J-values up to 255 can be accommodated in the UNIX version of the program while the DOS/Windows version is limited to J = 50. A compiled and linked executable file is available for the DOS/Windows version for those without access to a C compiler. A limite d band contour capability is provided through the production of an ASC II file of frequency versus intensity for the calculated spectrum.