Search results for "Modern valence bond theory"
showing 2 items of 2 documents
The prediction of molecular equilibrium structures by the standard electronic wave functions
1997
A systematic investigation has been carried out of the accuracy of molecular equilibrium structures of 19 small closed-shell molecules containing first-row atoms as predicted by the following standard electronic ab initio models: Hartree–Fock (HF) theory, Mo/ller–Plesset theory to second, third, and fourth orders (MP2, MP3, and MP4), coupled-cluster singles and doubles (CCSD) theory; CCSD theory with perturbational triples corrections [CCSD(T)], and the configuration-interaction singles and doubles (CISD) model. For all models, calculations were carried out using the correlation-consistent polarized valence double-zeta (cc-pVDZ) basis, the correlation-consistent polarized valence triple-zet…
Calculation of the conformational dependence of valence and Rydberg states in n-tetrasilane
1999
Abstract Previous CIS/6-31G ∗∗ and CASSCF/6-31G ∗ calculations of valence excited states of n -tetrasilane accounted qualitatively for the observed conformational dependence of condensed-phase UV absorption spectra. In an attempt to understand this result, we have performed CIS calculations with a larger basis set (MC-311G(2d) on Si, 6-311G on H, and 2s, 2p, and 2d diffuse orbitals at molecular center of mass). The first two excited states are of valence character at all dihedral angles if the molecule is isolated. When it is embedded in a rare gas cluster, the lowest four states are of valence character, and the results are nearly identical with those obtained without diffuse orbitals in t…