The First infrared spectra and quasirelativistic DFT studies of the US, US(2), and US(3) molecules.
Inorg Chem
; 41(11): 2811-3, 2002 Jun 03.
Article
em En
| MEDLINE
| ID: mdl-12033884
ABSTRACT
Laser-ablated U atoms react with discharged sulfur vapor in excess argon to form the US, US(2), and US(3) molecules, which are identified from matrix infrared spectra using sulfur isotopic substitution. Vibrational frequencies from quasirelativistic DFT calculations support these assignments and provide an insight into the bonding and structure. Unlike linear UO(2), US(2) is bent because of more favorable U(6d)-S(3p) overlap, and US(2) has a 118 +/- 5 degrees (experimental based on isotopic shift) or 121 degrees (calculated (3)B(2) ground state, B3LYP) S-U-S bond angle.
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01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Inorg Chem
Ano de publicação:
2002
Tipo de documento:
Article
País de afiliação:
Estados Unidos