| Abstract
| - The room temperature vapor phase CH stretching overtone spectra oftrimethylene oxide and trimethylenesulfide are recorded in the ΔvCH = 2−7regions. The spectra are interpreted with the local mode modelandare assigned in part on the basis of ab initio calculated CHbond lengths. Ab initio geometryoptimizationsare carried out at the MP2 level with three different basis sets[6-31G(d), 6-311+G(d,p), and6-311++G(2d,2p)] for both molecules and with a QCISD/6-31G(d)calculation for trimethylene oxide. Spectralstructurenot due to pure local mode transitions or to local mode combinations istentatively assigned to transitions tostates that involve the interaction of CH stretching and ring puckeringmotion.
|
