Digitale Medien
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
104 (1996), S. 5345-5346
ISSN:
1089-7690
Quelle:
AIP Digital Archive
Thema:
Physik
,
Chemie und Pharmazie
Notizen:
We present results of density functional calculations on ClOO using the local density approximation (LDA) and the Becke–Lee–Yang–Parr functional (BLYP). The accuracy of computed geometries and vibrational frequencies appears comparable to that achieved with very high quality single-determinant methods [QCISD(T)]. © 1996 American Institute of Physics.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1063/1.471263
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