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Orbit‐orbit molecular integrals over Gaussian orbitals
International Journal of Quantum Chemistry, 1975AbstractAnalytical formulas are derived for integrals of the orbit‐orbit operator in the Breit‐Pauli Hamiltonian. The present method differs from an earlier one in the introduction of a new auxiliary function Gn(a) which is an integral of Shavitt's Fm(t) function. A method for its evaluation is discussed and some numerical examples are given.
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1997
This chapter studies the electronic wavefunction, which determines the distribution of electrons in the molecule, and therefore the bonding. Chemists describe bonding in terms of atomic and molecular orbitals, and the chapter shows how group theory can be used to classify the symmetries of orbitals and to find suitable combinations of atomic orbitals ...
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This chapter studies the electronic wavefunction, which determines the distribution of electrons in the molecule, and therefore the bonding. Chemists describe bonding in terms of atomic and molecular orbitals, and the chapter shows how group theory can be used to classify the symmetries of orbitals and to find suitable combinations of atomic orbitals ...
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Molecular States and Molecular Orbitals
Angewandte Chemie International Edition in English, 1977AbstractMolecules change their properties on acquisition or loss of energy. The state of a molecule can be characterized by the difference between its energy and that of the preceding initial state or that of the subsequent final state, as well as by the respective charge distribution.
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Molecular orbital electronegativity
Chemical Physics Letters, 1981The molecular orbital electronegativities of a representative set of free radicals of Be, BC, N and O have been calculated for the first time using the transition operator method within the semi-empirical CNDO LCAO MO theory. The significance of the effect of delocalization on electronegativity is discussed.
M.C. Böhm, K.D. Sen, P.C. Schmidt
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2018
This chapter presents 68 problems covering the subject of molecular orbital theory, along with the corresponding solutions.
Wai-Kee Li +5 more
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This chapter presents 68 problems covering the subject of molecular orbital theory, along with the corresponding solutions.
Wai-Kee Li +5 more
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Hybrid orbitals in molecular orbital theory
Journal of Chemical Education, 1969Reviews, for the nonspecialist, the basis of hybrid orbitals in terms of molecular orbital theory, to show how the chemical bond is most closely approximated in orbital theory, and to present some new orbital diagrams.
Irwin Cohen, Janet Del Bene
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Journal of Chemical Education, 1989
107. Bits and pieces, 42. Program Huckel Molecular Orbitals calculates energy eigenvalues, eigenvectors, pi-electron charge densities, and pi-bond orders for conjugated and aromatic molecules using assumptions of simple Huckel molecular orbital theory. [October and November Computer Series both inadvertently called number 107.
John J. Farrell, Harry H. Haddon
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107. Bits and pieces, 42. Program Huckel Molecular Orbitals calculates energy eigenvalues, eigenvectors, pi-electron charge densities, and pi-bond orders for conjugated and aromatic molecules using assumptions of simple Huckel molecular orbital theory. [October and November Computer Series both inadvertently called number 107.
John J. Farrell, Harry H. Haddon
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Molecular models featuring molecular orbitals
Journal of Chemical Education, 1961Molecular models have been constructed that attempt to represent atomic and molecular orbitals as accurately as the current theories of valence and pertinent experimental evidence permit.
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Nature, 1976
The Determination and Interpretation of Molecular Wave Functions. (Cambridge Monographs in Physical Chemistry, Vol. 3.) By Erich Steiner. Pp. viii+205. published by (Cambridge University: Cambridge and London, July 1976.) £11.50.
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The Determination and Interpretation of Molecular Wave Functions. (Cambridge Monographs in Physical Chemistry, Vol. 3.) By Erich Steiner. Pp. viii+205. published by (Cambridge University: Cambridge and London, July 1976.) £11.50.
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