The geometry,electronic stucture and bond of L a CO,one of the rare earth carbonyl compounds,havebeen studied with SCM- DV- Xαmethod.From the resultsitiscertified thatthe L a CO isalinearmolecule,in which thebond len...The geometry,electronic stucture and bond of L a CO,one of the rare earth carbonyl compounds,havebeen studied with SCM- DV- Xαmethod.From the resultsitiscertified thatthe L a CO isalinearmolecule,in which thebond length of L a- C and C- O are 0 .2 2 73nm and 0 .1179 nm respectively,theσcoordinatebond and theπ- back bond are formed between L aand CO. Itis also showed thatthe L a- C bond hasaboutmorethan90 % covalentcharacter and the4 f orbitals play a certain role in the bonding of La CO.展开更多
文摘The geometry,electronic stucture and bond of L a CO,one of the rare earth carbonyl compounds,havebeen studied with SCM- DV- Xαmethod.From the resultsitiscertified thatthe L a CO isalinearmolecule,in which thebond length of L a- C and C- O are 0 .2 2 73nm and 0 .1179 nm respectively,theσcoordinatebond and theπ- back bond are formed between L aand CO. Itis also showed thatthe L a- C bond hasaboutmorethan90 % covalentcharacter and the4 f orbitals play a certain role in the bonding of La CO.
