title: Anharmonic rovibrational analysis for disilacyclopropenylidene (Si2CH2).
abstract: The global minimum on the Si(2)CH(2) electronic singlet potential energy surface has been theoretically predicted to be a peculiar hydrogen bridged (Si···H···Si) disilacyclopropenylidene structure (Si(2)CH(2)). An accurate quartic force field for Si(2)CH(2) has been determined employing ab initio coupled-cluster theory with single and double excitations and a perturbative treatment for triple excitations [CCSD(T)], in combination with the correlation consistent core-valence quadruple zeta (cc-pCVQZ) basis set. The vibration-rotation coupling constants, equilibrium and zero-point vibration corrected rotational constants, centrifugal distortion constants, and harmonic and fundamental vibrational frequencies for six isotopologues of Si(2)CH(2) are predicted using vibrational second-order perturbation theory (VPT2). The anharmonic corrections for the vibrational motions involving the H bridged bonds are found to be more than 5% with respect to the corresponding harmonic vibrational frequencies. In this light, an experimental detection and characterization of disilacyclopropenylidene (Si(2)CH(2)) is highly desired.
authors.affiliation: Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA.
authors.forename: Tongxiang
authors.initials: T
authors.lastname: Lu
authors.forename: Jeremiah J
authors.initials: JJ
authors.lastname: Wilke
authors.forename: Yukio
authors.initials: Y
authors.lastname: Yamaguchi
authors.forename: Henry F
authors.initials: HF
authors.lastname: Schaefer