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Molecular valence calculations on cyclohexasulfur, cycloheptasulfur, and cyclooctasulfur
Author(s) -
Laitinen Risto S.,
Randolph Bruce,
Pakkanen Tapani A.
Publication year - 1987
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540080511
Subject(s) - valence (chemistry) , atomic orbital , chemistry , modern valence bond theory , valence electron , generalized valence bond , molecule , computational chemistry , molecular orbital , ab initio , orbital hybridisation , atomic physics , molecular physics , basis set , valence bond theory , linear combination of atomic orbitals , electron , physics , density functional theory , quantum mechanics , organic chemistry
A theoretical study of homocyclic sulfur species S 6 , S 7 , and S 8 was carried out using a molecular valence method involving stepwise approximations for orthogonality and core‐valence interactions. The valence shell orbitals are described at the minimal basis level. The geometries of the molecules are predicted well as compared with other theoretical studies and the experimental values. The slight overestimation of the SS bond length is typical to the nonpolarized basis sets. The energies of the valence orbitals are well in accord with the conventional all‐electron ab initio results. The trend in the stabilities of the three molecules is discussed. The present method provides an attractive possibility to study homocyclic and heterocyclic systems involving heavier chalcogens with no increase of the computing time.