The signs of the valence bond wave functions in an alternant hydrocarbon |
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| Authors: | A.D. McLachlan |
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| Affiliation: | Department of Theoretical Chemistry , University Chemical Laboratory , Lensfield Road, Cambridge, England |
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| Abstract: | The infrared spectrum of 12CD3F from 1040 to 1200 cm-1 has been analysed using a new program which diagonalizes the complete interaction hamiltonian matrix for the v 2 and v 5 ro-vibrational levels. The program fits simultaneously the microwave, laser Stark and diode spectra and over 800 transitions in the Nicolet FTIR spectrum. A comparison of the calculated and observed infrared spectra shows the phases of the dipole moment derivatives to be of opposite sign. Several new Stark spectra have been assigned. |
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