Naslov
Density functional theory study of (OCS)2^-

Autori
Bilalbegović, Goranka

Izvornik
Chemical Physics Letters (0009-2614) 441 (2007), 4-6; 309-313

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
density functional theory; time dependent density functional theory; carbonyl sulphide; computer simulations

Sažetak
The structural and electronic properties of the carbonyl sulfide dimer anion are calculated using density functional theory within a pseudopotential method. Three geometries are optimized and investigated: C_2v and C_2 symmetric, as well as one asymmetric structure. A distribution of an excess charge in three isomers are studied by the Hirshfeld method. In an asymmetric (OCS)2^- isomer the charge is not equally divided between the two moieties, but it is distributed as OCS^{; ; ; -0.6}; ; ; OCS^{; ; ; -0.4}; ; ; . Low-lying excitation levels of three isomers are compared using the time-dependent density functional theory in the Casida approach.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

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