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S2N2 and S42+: Some further valence bond studies

1987; Elsevier BV; Volume: 151; Linguagem: Inglês

10.1016/0166-1280(87)85056-x

1872-7999

Richard D. Harcourt, Frances L. Skrezenek,

Advanced Chemical Physics Studies

For each of square S2N2 and S42+, weights were calculated for ten Lewis valence bond structures that differ in the distributions of six electrons amongst four valence-shell pπ atomic orbitals. The calculations involve varying numbers of core electrons. The results indicate that all electrons except for the 1s need to be included in order that the weights resemble closely those that are obtained from the all-electron calculations. Non-empirical valence bond calculations for four σ electrons of (SN)4 indicate that the S = 0 and S = 1 spin states are essentially degenerate when sp2 hybridization of the atomic orbitals is assumed. However, this degeneracy is calculated to be progressively removed as the p character of the orbitals is increased. The same result should be obtained as the length of the polymer chain increases.