Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
104 (1996), S. 767-770
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
We present a study of transition state optimization with the divide-and-conquer (DC) density functional theory (DFT) method, using the addition of HF to trans-2-butene as an example. We present relative energies and geometries for each state in the reaction. We show that the DC method gives results that agree well with those obtained by conventional Kohn–Sham DFT methods, using the same exchange-correlation functional and basis set. © 1996 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.470801
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