Prog. Theor. Phys. Vol. 8 No. 4 (1952) pp. 387-400
Interaction of π-Electrons in the Acetylene Molecule
Department of Physics, Faculty of Science, University of Tokyo
*University of Electro-Communications
(Received August 6, 1952)
The acetylene molecule has been treated as a system of four π-electrons, and its lower excited energy levels have been calculated using both MO method with configuration interaction and the HL method including ionic-homopolar resonance. The Slater 2pπ atomic orbitals with effective charge 3.18 have been used in each calculation. The results show that the effects of configuration interaction in the MO case or of resonance in the HL case on the energy levels are fairly large, amounting to several electron volts. It is found that the lower “vertical” excitation energies from the 1∑g+ ground state are 4.88 eV (3 ∑u+), 6.27 eV (3 Δu) and 7.59 eV (3 ∑u-, 1 ∑u-), and so on. The effects of the configuration interaction and of the ionic-homopolar resonance are discussed in connection with the interrelation between the MO wave functions and the HL ones.
DOI : 10.1143/PTP.8.387
- S. Altmann, Proc. R. Soc. London A 210 (1952), 327.
C. A. Coulson, N. H. March and S. Altmann, Proc. Nat. Acad. Sci. 38 (1952), 372.
- E. Hueckel, Z. Phys. 70 (1931), 204.
M. Goeppert-Mayer and A. L. Sklar, J. Chem. Phys. 6 (1938), 645[CrossRef].
- D. P. Craig, Proc. R. Soc. London A 200 (1950), 474.
- D. P. Craig, Proc. R. Soc. London A 200 (1950), 498.
- C. A. Coulson and J. Jacobs, Proc. R. Soc. London A 206 (1951), 287.
- C. A. Coulson, D. P. Craig and J. Jacobs, Proc. R. Soc. London A 206 (1951), 297.
J. H. Van Vleck and A Sherman, Rev. Mod. Phys. 7 (1935), 167[APS].
C. Zener, Phys. Rev. 36 (1930), 51[APS].
- G. Herzberg, “Infra-Red and Raman Spectra of Polyatomic Molecules”, (1945).
S. C. Woo, T.K. Liu, T.C. Chu and W. Chih, J. Chem. Phys. 6 (1938), 240[CrossRef].
H. Sponer and E. Teller, Rev. Mod. Phys. 13 (1941), 76[APS].
- Cf., for example, H.J. Kopineck, Z. f. Naturforsch. 7a (1952), 314.
R. S. Mulliken, C. A. Rieke, D. Orloff and H. Orloff, J. Chem. Phys. 17 (1949), 1248[CrossRef].
C. Zener and V. Guillemin, Phys. Rev. 34 (1929), 999[APS].
R. G. Parr and B. L. Crawford, J. Chem. Phys. 16 (1948), 1049[CrossRef].
- M. Kotani, A. Amemiya and T. Simose, Proc. Phys. Math. Soc. Jpn. 20 (1938), Extra Number 1.
K. Hijikata et al., to be published.