ISSN:
1432-2234
Keywords:
Effective core potential
;
Molecular geometry
;
Transition state
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The reliability of theab-initio effective core potential method for calculating molecular geometries was tested for several polyatomic molecules by using the energy gradient technique. The calculated geometries are in good agreement with those of all-electron calculation not only for equilibrium but also for transition states. The heat of reaction and the activation barrier height compare very well with those of all-electron calculation as well.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00553746
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