In this thesis actual predictions for the spectroscopic parameters of l-C3H+ and C4 are made of cutting-edge digital constitution calculations. either molecules are of curiosity to interstellar cloud chemistry and basically scarce experimental information regarding their rovibrational homes is offered. Christopher J. Stein recapitulates the fundamentals of the computational equipment utilized and provides an in-depth description of the pc application constructed for the rovibrational calculations.
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Additional info for Highly Accurate Spectroscopic Parameters from Ab Initio Calculations: The Interstellar Molecules l-C3H+ and C4
That means, that an accurate description of the cubic and diagonal quartic force constants is required only in order to arrive at reliable anharmonic fundamental wavenumbers. The combinations of Comp. 1 or Comp. 2 with one of the available quartic force fields should thus give the best results. , the difference is 1 cm−1 at most for the stretching vibrations and less than 2 cm−1 in case of the bending vibrations. The difference between Comp. 1 and Comp. 2 is less than 2 cm−1 for all vibrations.
In order to carry out such a calculation, best estimate harmonic vibrational stretching frequencies were obtained from the UHF based composite method that was used for the determination of the equilibrium structure. In case of ω3 , the basis contribution had to be reduced to a CBS[3,4] extrapolation due to the lower symmetry of the S3 coordinate. 48 cm−1 . With these values and the experimental l-type doubling constants (see Table 13), the semi-empirical harmonic wavenumbers ω4 = 330 cm−1 and ω5 = 159 cm−1 were obtained.
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Highly Accurate Spectroscopic Parameters from Ab Initio Calculations: The Interstellar Molecules l-C3H+ and C4 by Stein