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Journal of Chemical Physics / Volume 30 / Issue 3

J. Chem. Phys. 30, 673 (1959); http://dx.doi.org/10.1063/1.1730027 (9 pages)

Electronic Structure of Nitric Oxide

H. Brion1, C. Moser2, and M. Yamazaki3

1Centre de Mécanique Ondulatoire Appliquée, 155 Rue de Sèvres, Paris 15°, France
2Department of Physics, Massachusetts Institute of Technology, Cambridge 39, Massachusetts, and Laboratoire Pasteur de l'Institut du Radium, Paris, France
3Department of Physics, Yamagata University, Japan

(Received 22 July 1958)

The self‐consistent field (SCF) molecular orbitals for nitric oxide have been calculated in the linear‐combination‐of‐atomic‐orbitals molecular orbital approximation (LCAO‐MO) using 1s, 2s, and 2p Slater atomic functions. Three different calculations have been made.
(1) An ``incomplete treatment'' in which mixing between the inner orbitals, which contain only 1s functions, and outer orbitals, which contain orthogonalized 2s and 2p functions, is neglected.
(2) A similar calculation, but here the outer orbitals are forced to be orthogonal to the inner orbitals.
(3) The ``complete treatment'' in which all orbitals are combinations of 1s, 2s, and 2p functions. The single Slater determinant wave function built from the orbitals calculated from the complete treatment gives a negative binding energy, but a limited configuration interaction calculation accounts for 26% of the observed binding energy. The agreement between the calculated and observed first ionization potential is very good. Certain aspects of the uv spectra seem to be reasonably well explained from this calculation. The dipole moment is calculated to be 0.5 D (N‐O+) as compared to an observed value of 0.16 D with undetermined sign. Following Mulliken, atomic and overlap populations have been calculated.

© 1959 American Institute of Physics

ERRATUM

  1. Erratum: Electronic Structure of Nitric Oxide
    H. Brion et al.
    J. Chem. Phys. 33, 1871 (1960)JCPSA6000033000006001871000001

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.1730027

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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    References

    R. S. Mulliken, Revs. Modern Phys. 4, 1 (1932)JCPSA6000028000002000230000001.

    C. C. Roothaan, Revs. Modern Phys. 23, 69 (1951).

    C. C. J. Roothaan, J. Chem. Phys. 19, 1445 (1951)JCPSA6000019000012001445000001.

    R. Watanabe, J. Chem. Phys. 25, 965 (1956)JCPSA6000025000005000965000001.

    C. W. Scherr, J. Chem. Phys. 23, 569 (1955)JCPSA6000023000003000569000001.

    H. J. Bernstein and G. Herzberg, J. Chem. Phys. 15, 77 (1947)JCPSA6000015000001000077000001.

    C. A. Burrus and J. D. Graybeal, Phys. Rev. 109, 1553 (1958).

    B. Rosenblum and H. Nethercot, J. Chem. Phys. 27, 828 (1957)JCPSA6000027000003000828000001. In this article, the sign calculated by Sahni (reference 20) is incorrectly given.

    R. S. Mulliken, J. Chem. Phys. 23, 1833 (1955)JCPSA6000023000010001833000001.

    R. S. Mulliken, J. Chem. Phys. 23, 1841 (1955)JCPSA6000023000010001841000001.


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