Journal of Chemical Physics, Vol.106, No.17, 6825-6830, 1997
Eigenstates for Internal Rotors with Angle-Dependent Moment of Inertia
A new calculational method is outlined for the eigenstates of internal rotors characterized by angle-dependent moments of inertia. The procedure is applied to the 1,3-butadiene molecule giving good agreement with transitions calculated by standard techniques. Independent checks are included to justify the numerical accuracy of the outlined procedure.
Keywords:TORSIONAL POTENTIAL FUNCTION;FAR-INFRARED SPECTRA;CONFORMATIONAL STABILITY;VIBRATIONAL ASSIGNMENT;ABINITIO CALCULATIONS;SUPERSONIC JET;ROTATION;BARRIERS;1;3-BUTADIENE;FLUORESCENCE