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Construction and applications of symmetrized valence bond wave functions

✍ Scribed by Zexing Cao; Wei Wu; Qianer Zhang

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
159 KB
Volume
66
Category
Article
ISSN
0020-7608

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✦ Synopsis

A method constructing symmetry-adapted bonded Young tableau bases is proposed, based on the symmetry properties of bonded tableaus and the projection operator associated with a point group. Several examples including the ground states and excited states of O y , O , O q , and C y are shown for instruction to construct the 3 3 3 3 Ž . symmetrized valence bond VB wave function. Excitation energies of transitions from the ground states to excited states of O y , C H , and C y are calculated with an 3 3 5 3

optimized symmetrized valence bond wave function in the ᎐ separation approximation. Good agreement between the VB and experimental excitation energies is observed. The bonding features of the ground state and the first excited singlet and triplet states for S are discussed according to bonding populations from VB calculations.

3

Both the singlet-biradical and the dipole structures have significant contributions to the ground state X 1 A of S , while the excited state 1 1 B is essentially composed of the 1 3 2 dipole structures, and the 1 3 B excited state is comprised from a triplet-biradical 2 structure.

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