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Extended Hartree-Fock theory for excited states

โœ Scribed by K. Morokuma; S. Iwata

Publisher
Elsevier Science
Year
1972
Tongue
English
Weight
481 KB
Volume
16
Category
Article
ISSN
0009-2614

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๐Ÿ“œ SIMILAR VOLUMES

Transitions between excited states of tw
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An expression ior the transition matrix element between excited states is given in terms of the solutions to the time-dependent Ha-tree-Fock eigenvalue ditierendal equations. Some dipc4e oscillator saengths and transirioo moments are evaluated for members of the helium isoelectronic sequence.

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It is shawn that HF computations which yield ei > 0 for an occupied hICl do not minimize the HF energy. Ifei > 0, which frequently occurs in the RHF treatment of negative ions, ome can reduce c; to zero and simultaneously lower ~'FIF by an appropriate admixture of a continuum func!ion to the corresp