IMPROVED LCAO MOLECULAR $ORBITALS^{*}$

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1958

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Ohio State University

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“LCAO-MO calculations of the $\sigma_{g}\sigma_{u}, ^{1}\Sigma_{u}$ $^{+}$(V) and $\sigma_{g}\sigma_{u}, ^{a}\Sigma_{u}$ $^{-}$(T) states of the $H_{2}$ molecule involving independent variation of the orbital exponents of the $\sigma_{g}$ and $\sigma_{u}$ orbitals will be discussed, $\zeta_{g}$ and $\zeta_{u}$ pairs proper to the $\sigma_{c}$ and $\sigma_{a}$ orbitals radically improve the energies as well as the energy separations over previous free-atom approximations ($\zeta_{g}=\zeta_{u}=1$). The results of further computations , incluting the use of these wave functions in the calculation of transition probabilities, will also be discussed.”

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$^{*}$This work assisted by a grant the National Science Foundation and by a contract with the U. S. Air Force Office of Scientific Research.
Author Institution: Laboratory of Molecular Structure and Spectra, Department of Physics, The University of Chicago

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