Vibronic Calculations in Benzene
1.D. P. Craig, J. Chem. Soc. 1950, 59.
2.A. D. Liehr, thesis, Harvard University, 1955.
3.J. N. Murrell and J. A. Pople, Proc. Phys. Soc. A69, 245 (1956).
4.A. D. Liehr, Z. Naturforsch. 13a, 596 (1958).
5.For an extensive discussion and further calculations see A. D. Liehr, The William E. Moffitt Memorial Session, International Conference on Molecular Quantum Mechanics, University of Colorado, Boulder, Colorado, June 21–27, 1959.
5.[Text to be published in the conference proceedings, Revs. Modern Phys. 32 (April, 1960).]
6.A. D. Liehr, Can. J. Phys. 35, 1123 (1957);
6.A. D. Liehr, 36, 1588 (1958)., Can. J. Phys.
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8.A. C. Albrecht, J. Chem. Phys. 33, 156 (1960), this issue.
9.D. H. Whiffen, Proc. Roy. Soc. (London) A248, 131 (1955).
10.A. C. Albrecht (submitted to J. Mol. Spectroscopy).
11.The force field used is a slightly modified Whiffen force field involving negligible changes in the normal coordinates. Thus, all previous benzene vibronic work based on the Whiffen normal coordinates remains entirely unaffected.
12.A. C. Albrecht (submitted to J. Mol. Spectroscopy)
13.While this is not necessary in view of Eq. (2), a thorough investigation of the temperature dependence now underway shows that this assumption is not a critical one at room temperatures and below.
14.The group‐theoretic notation used here is that recommended by “Report on notation for the spectra of polyatomic molecules,” J. Chem. Phys. 23, 1997 (1955).
15.The symbol a has three different meanings in this paper. It is used in conjunction with b to label degenerate components. In the expressions and elsewhere it normally refers to the ath normal mode, one of modes. It is also used to imply the symmetry species label of the ath normal mode. In this sense it is used in (s, k, a), and (a ). It is hoped that in context confusion will not arise.
16.This does not contradict the requirement that the same relationships hold among the ’s as among the ’s since all relationships in Tables IB and C are contained in Table IA.
17.J. N. Murrell and K. Lenore McEwen, J. Chem. Phys. 25, 1143 (1956).
18.D. P. Craig, Revs. Pure and Appl. Chem. (Australia) 3, 207 (1953).
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20.F. M. Garforth, C. K. Ingold, and H. G. Poole, J. Chem. Soc. 1, 409, 413 (1948).
21.W. Moffitt, J. Chem. Phys. 22, 320 (1954).
22.F. Almasy and H. Laemmel, Helv. Chim. Acta 34, 462 (1951).
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