A rotationally invariant orbital transformation

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...

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Veröffentlicht in:	The Journal of chemical physics 1986-07, Vol.85 (1), p.634-636
Hauptverfasser:	CARLACCI, L, MCIVER, J. W. JR
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics
Online-Zugang:	Volltext
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Beschreibung
Zusammenfassung:	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.
ISSN:	0021-9606 1089-7690
DOI:	10.1063/1.451591