Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
85 (1986), S. 634-636
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
A new transformation which predicts molecular orbitals at one molecular geometry from those at another is presented. Unlike other transformations, this one maintains invariance when the geometry change reduces to a pure rotation. The transformation is compared to two others for the internal rotation in ethane using the closed shell canonical Hartree–Fock molecular orbitals and the STO-3G basis. In additon to predicting orbitals that are independent of how the internal rotation is specified, the transformation gives remarkably accurate results.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.451591
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