A b initio molecular electronic structure theory has been applied to the D6h- symmetry isomer of Si6H6. Self-consistent-field (SCF) theory has been applied in conjunction with double zeta (DZ) and double zeta plus silicon 3d (DZ+d) basis sets. The DZ+d basis set may be designated Si(11s 7p 1d/6s 4p 1d), H (4s/2s). The structure of hexasilabenzene is predicted to be: re(Si–Si) =2.223 Å, re(Si–H) =1.476 Å (DZ SCF); re(Si–Si) =2.205 Å, re(Si–H) =1.463 Å (DZ+d SCF). Vibrational frequencies have been predicted at the DZ SCF level, at which the DZ SCF structure is a true minimum. However, the lowest vibrational frequency is predicted to be only 10 cm−1.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.