Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
84 (1986), S. 434-439
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
A method is presented to map a corrugated Morse potential, whose well depth and softness parameter are given, into a hard wall potential. This demonstrates that there is a one-to-one correspondence between hard wall and corrugated Morse potentials. The inverse mapping from a best fit hard wall corrugation function to a Morse potential is sufficiently accurate that the best fit Morse potential can be determined in a gradient search with minimal computational effort.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.450156
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