Vibrational frequencies for the classical and nonclassical forms of protonated acetylenendash;C2H+3

摘要

The equilibrium geometries and harmonic vibrational frequencies of the classical and nonclassical structures of H3C+2have been predicted usingabinitiomolecular electronic structure theory. Selfhyphen;consistenthyphen;field (SCF) methods were used with a double zeta plus polarization (DZ+P) basis set. For the complete set of normal modes of vibration for both structures, the infrared intensities have been predicted. In addition, for a subset of these harmonic frequencies, actual vibrational fundamentals have been estimated using scaling techniques.