Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
92 (1990), S. 3610-3612
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
We have developed a fully numerical, basis-set-free algorithm for solution of the Schrödinger single-particle equation in polyatomic molecules. As a test of the algorithm, the Hartree–Fock energy of H+3 is computed and compared with previous momentum-space benchmarks. The present calculations are the first successful basis-set-free calculations in coordinate space on a polyatomic molecular system.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.457869
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