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Cluster expansion of the wavefunction. Excited states

โœ Scribed by N. Nakatsuji

Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
212 KB
Volume
59
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

A method for excited states is givepn on the bzsis of the symmetry-adapted-cluster (SAC) expansion method. It is based on the fact that the SAC expansion method &es inci;lentally a set of excited functions which satisfies the Brillouin theorem with the ground state.

๐Ÿ“œ SIMILAR VOLUMES

Cluster expansion of the wavefunction. E
Cluster expansion of the wavefunction. Electron correlations in ground and excited states by SAC (symmetry-adapted-cluster) and SAC CI theories
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We have summarized the solutions of the SAC (symmetry-adapted-cluster) and SAC CI theories for the study of electron correlations in ground and excited states, respectively. Variational and non-variational solutions are considered for both theories and their features are discussed.

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Ionizations and some lower singlet valence and Rydberg excitations of naphthalene are studied by the SAC/SAC CI method with 100 (44 n + 56 o) active MOs. A systematic assignment of the ionization spectra is given. In particular, assignments are given for the peaks in the 13-20 eV region. A large o-e