The Atomic Polar Tensors, Effective Charges And Vibrational Intensities Of The Chnn (n = 3, 5, 7 And 9) Molecules

Experimental and theoretical polar tensors have been determined for the HC3N and DC3N molecules. The preferred experimental set of signs is in exact agreement with the signs determined by ab initio 4-31G and 9s5p1d/3s2p basis set and MNDO calculations. The sign of the dipole moment change for the CN stretching coordinate is in agreement with the one found in mythyl cyanogen but opposite to the one found for HCN. MNDO calculations on HC3N, HC5N, HC7N and HC9N indicate that both the hydrogen and nitrogen effective charges increase with increasing number of CC units. © 1986.142C209212Mann, Williams, (1980) Nature, 283, p. 721Uyemura, Maeda, The Infrared Intensities of Stretching Fundamentals in Gaseous and Crystalline Cyanoacetylene (1974) Bulletin of the Chemical Society of Japan, 47, p. 2930Uyemura, Deguchi, Nakada, Onaka, Infrared intensities of bending fundamentals in gaseous HCCCN and DCCCN. (1982) Bulletin of the Chemical Society of Japan, 55, p. 384Kim, King, (1979) J. Chem. Phys., 71, p. 1967Neto, Bruns, G sum rule applications for the vibrational intensities of the hydrocarbons (1979) The Journal of Chemical Physics, 71, p. 5042Dunning, Jr., Hay, (1977) Modern Theoretical Chemistry, 3. , H.F. Schaefer III, Plenum, New York, Chap. 1Dewar, Thiel, (1977) J. Am. Chem. Soc., 99, p. 4899Dewar, Thiel, (1977) J. Am. Chem. Soc., 99, p. 4907Dupuis, Rys, King, (1978) Quantum Chemistry Program Exchange, 403King, (1982) Vibrational Intensities in Infrared and Raman Spectra, , W.B. Person, G. Zerbi, Elsevier, Amsterdam, Chap. 6Person, Newton, (1974) J. Chem. Phys., 61, p. 104