Semiempirical Molecular‐Orbital Theory of Molecular Spectra. II. Approximate Open‐Shell Theory

H. W. Kroto; D. P. Santry

doi:10.1063/1.1712291

Semiempirical Molecular‐Orbital Theory of Molecular Spectra. II. Approximate Open‐Shell Theory

The Journal of Chemical Physics ◽

10.1063/1.1712291 ◽

1967 ◽

Vol 47 (8) ◽

pp. 2736-2743 ◽

Cited By ~ 44

Author(s):

H. W. Kroto ◽

D. P. Santry

Keyword(s):

Molecular Orbital ◽

Shell Theory ◽

Open Shell ◽

Molecular Spectra ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Semiempirical Molecular Orbital

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ChemInform Abstract: PHOTOCHEMICAL AND SPECTROSCOPIE APPLICATIONS OF APPROXIMATE MOLECULAR ORBITAL THEORY PART 1, AVERAGED FIELD APPROXIMATE OPEN SHELL THEORY

Chemischer Informationsdienst ◽

10.1002/chin.197409082 ◽

1974 ◽

Vol 5 (9) ◽

pp. no-no

Author(s):

ROBERT R. BIRGE

Keyword(s):

Molecular Orbital ◽

Shell Theory ◽

Open Shell ◽

Molecular Orbital Theory ◽

Orbital Theory

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Photochemical and spectroscopic applications of approximate molecular orbital theory. I. Averaged field approximate open shell theory

Journal of the American Chemical Society ◽

10.1021/ja00806a006 ◽

1973 ◽

Vol 95 (25) ◽

pp. 8241-8249 ◽

Cited By ~ 5

Author(s):

Robert R. Birge

Keyword(s):

Molecular Orbital ◽

Shell Theory ◽

Open Shell ◽

Molecular Orbital Theory ◽

Orbital Theory

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Thermochemistry from Semiempirical Molecular Orbital Theory

ACS Symposium Series - Computational Thermochemistry ◽

10.1021/bk-1998-0677.ch008 ◽

1998 ◽

pp. 142-161 ◽

Cited By ~ 12

Author(s):

Walter Thiel

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Semiempirical Molecular Orbital

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What is semiempirical molecular orbital theory approximating?

Journal of Molecular Modeling ◽

10.1007/s00894-019-4005-8 ◽

2019 ◽

Vol 25 (5) ◽

Cited By ~ 3

Author(s):

Johannes T. Margraf ◽

Pavlo O. Dral

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Semiempirical Molecular Orbital

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Semiempirical molecular orbital theory in carcinogenesis research

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(97)00027-4 ◽

1997 ◽

Vol 401 (3) ◽

pp. 253-266 ◽

Cited By ~ 7

Author(s):

George P. Ford

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Semiempirical Molecular Orbital

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Semiempirical Molecular Orbital Theory. I. Permanganate and Related Anions

Inorganic Chemistry ◽

10.1021/ic50018a010 ◽

1964 ◽

Vol 3 (8) ◽

pp. 1105-1113 ◽

Cited By ~ 63

Author(s):

Richard F. Fenske ◽

Carol C. Sweeney

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Semiempirical Molecular Orbital

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Semiempirical molecular orbital theory and molecular geometry. I. Analytic procedures for extended Hueckel methods

Journal of the American Chemical Society ◽

10.1021/ja01042a001 ◽

1969 ◽

Vol 91 (14) ◽

pp. 3693-3702 ◽

Cited By ~ 6

Author(s):

Stanton Ehrenson

Keyword(s):

Molecular Orbital ◽

Molecular Geometry ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Semiempirical Molecular Orbital

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Calculations of deuterium quadrupole coupling constants employing semiempirical molecular orbital theory

The Journal of Chemical Physics ◽

10.1063/1.436440 ◽

1978 ◽

Vol 69 (10) ◽

pp. 4504-4515 ◽

Cited By ~ 25

Author(s):

Michael Barfield ◽

Hans P. W. Gottlieb ◽

David M. Doddrell

Keyword(s):

Molecular Orbital ◽

Coupling Constants ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Quadrupole Coupling ◽

Semiempirical Molecular Orbital

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Open‐Shell Orthogonal Molecular Orbital Theory

The Journal of Chemical Physics ◽

10.1063/1.1841112 ◽

1967 ◽

Vol 46 (7) ◽

pp. 2769-2776 ◽

Cited By ~ 69

Author(s):

Frank E. Harris

Keyword(s):

Molecular Orbital ◽

Open Shell ◽

Molecular Orbital Theory ◽

Orbital Theory

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Magnetic shielding and shielding anisotropies by semiempirical molecular orbital theory. I. Inclusion of two‐center integrals of the type 〈φB‖OA‖φB〉

The Journal of Chemical Physics ◽

10.1063/1.435252 ◽

1977 ◽

Vol 67 (7) ◽

pp. 3322-3329 ◽

Cited By ~ 24

Author(s):

Michael Barfield ◽

David M. Grant

Keyword(s):

Molecular Orbital ◽

Magnetic Shielding ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Semiempirical Molecular Orbital

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