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Gaussian basis sets for transition metals of the second series
A Gaussian basis set consisting of (15 s , 9 p , 8 d ) Gaussian functions has been optimized for the transition metal atoms of the second series...
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On the quantum chemical origin for the nonvalidity of Koopmans' theorem in transitionmetal compounds
The quantum chemical origin for the nonvalidity of Koopmans' theorem in transitionmetal compounds of the 3d series is analyzed by means of the...
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On the quantum chemical origin for the nonvalidity of Koopmans' theorem in transitionmetal compounds
The quantum chemical origin for the nonvalidity of Koopmans' theorem in transitionmetal compounds of the 3d series is analyzed by means of the...
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Intramolecular electron-hole transfer in binuclear transition metal compounds-theoretical methods and model studies
A theoretical framework for intramolecular electron or hole migration is developed starting from the convenient canonical molecular orbitals of an...
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A CNDO/INDO molecular orbital formalism for the elements H to Br. applications
The CNDO/INDO molecular orbital formalism introduced in the preceding paper has been applied to a large number of atom combinations up to bromine...
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Transition Metal Compounds
The field of transition metal compounds has always been in a special position in theoretical chemistry. For a long period, up to the sixties, the...
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Theoretical Basis for Semiempirical Theories
Quantum mechanics provides the possibility for the complete description of the electronic properties of molecular systems, their structure,...
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Electronic Structure and Energy of the Complexes: Methyllithium—Unsaturated Polar Monomer
The electronic structure and the energy of CH 3 Li and its dimer have been calculated using a CNDO/2-method. The geometry of a planar rhombus was...