Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
97 (1992), S. 1109-1115
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
We derive the general functional form for the van der Waals interaction of two 1s orbitals without resorting to approximating the interaction Hamiltonian by a power series expansion. We find the functional form to be the difference between two Extended Rydberg functions. The Morse function offers a good approximation for it. Reference potentials for several small systems are fit with the Morse, exponential-6, and Lennard-Jones functional forms. The Morse functional form describes nonbonded interactions quite well, while the more conventional functional forms possess the wrong shape.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.463290
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