References
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- The values of and used in these calculations were taken from Hirschfelder J.O. Curtis C.F. Bird R.B. Molecular Theory of Gases and Liquids 1954 (Wiley), Appendix I A; The combining ‘rules’ and were used to estimate the Lennard-Jones parameters for mixed pairs
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- Turner , D.W. 1968 . Proc. R. Soc. A , 307 : 15 – 15 . gives the ionization potential of O2 as 12·07 eV. From extrapolation of the energies of the processes Ba2+ + e- →Ba+ and and Cs+ + e-→Cs (see [12]) one can estimate the electron affinity of Xe as +2 eV. Thus, the energy for the Xe-O2 + resonance structure, after considering coulomb attraction at ∼4 Å, shows it unfavourable by at least 9 eV. (We thank Dr. J. F. Liebman for suggesting this energy estimate.)
- Brion , H. , Moser , C. and Yamazaki , M. 1959 . J. chem. Phys. , 30 : 673 – 673 .
-
Cade
,
P.E.
unpublished double-zeta M.O. wavefunction for O2 is of the following form:
Note that Cade's ζ values for a 2p orbital correspond to Z eff/2, and that where is the Slater orbital i centred on atom a.
- Herman , F. and Skillman , S. 1963 . Atomic Structure Calculations , Prentice-Hall .
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- Abramowitz , M. and Stegun , I.A. 1964 . Handbook of Mathematical Functions , 917 – 917 . National Bureau of Standards . 923