Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
104 (1996), S. 5345-5346
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.471263
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