The ground state of Si3, two near degenerate isomers

✍ Scribed by Roger S. Grev; H.F. Schaefer

• Publisher: Elsevier Science
• Year: 1985
• Tongue: English
• Weight: 967 KB
• Volume: 119
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(85)80043-9

✦ Synopsis

Tuo low-lying sm~es or Ihe Sa3 molecule are found uhich arti \cry clore m enarg~. One i?, 3 C2, clo\Ld-shsll 'A, b,ru,xurc an.hgous LO the ground ZIBIC or SI~C. this structure has NO sbon SI-SI bonds urlh r(S+.SI) -2.160 j, and ;I ~cntrdl a-+ or 78.1°. Thr: second SI~UCLWC. is a D,, triplet. 3A'2_ and has D bond Icnsth ol' 2 263 i\ Thsorrucal .\tudies using basl\ SSL* of lriple-zeta plus double polarrz;llron (TZ+2P) qualily in conjunction \rnh conrlguration inIer.xrxon (Cl) rschmqueg a~ rhs double-zeta plus polarization (DZP) self-consisrenl-Tleld (SCF) or txvo-configuration SCF (TCSCF) opumircd gcomccrw predict these 1v.o stales are within 1 Acal/mole ol cdch other-Alrhough our methods FU~M thal Ihs smgle~ IS lov.rr rn energ>.

Be arc unable IO make a definitive conclusion as LO which is the true ground stale of SI,.