"Electronic Structure and Chemical Bonding in Nonstoichiometric Molecules: A13X2?(X=C,Si,Ge). A photoelectron Spectroscopy and ab initio study"

January 22, 2002

Journal Article

"Electronic Structure and Chemical Bonding in Nonstoichiometric Molecules: A13X2?(X=C,Si,Ge). A photoelectron Spectroscopy and ab initio study"

Abstract

The electronic and molecular structure of a series of nonstoichiometric pentaatomic species, A13X2?(X=C,Si,Ge) and their corresponding neutrals, have been studied by photoelectron spectroscopy and ab initio calculations. Well-resolved photodetachment transitions were observed for all three species and were compared with the calculations. A13C? was found to have a C2v (1A1) global minimum with an A1; ion coordinated with the CC triple bond in a quasi-linear A1CCA1 molecule. A13Si2? and A13Ge2? were found to be different from the isoelectronic A13C2? anion. They each have an almost planar trapezium global minimum structure with several low-lying isomers. The quasi-planarity of A13Si2? and A13Ge2? was understood by comparison with the previously known SiA14? planar molecule.

Revised: January 25, 2002 | Published: January 22, 2002

Citation

Li X., L.S. Wang, N.A. Cannon, and A.I. Boldyrev. 2002. "Electronic Structure and Chemical Bonding in Nonstoichiometric Molecules: A13X2?(X=C,Si,Ge). A photoelectron Spectroscopy and ab initio study". Journal of Chemical Physics 116, no. 4:1330. PNNL-SA-35862.