Filters
Results 1 - 1 of 1
Results 1 - 1 of 1.
Search took: 0.018 seconds
AbstractAbstract
[en] For equilateral triangle geometries (point group D/sub 3h/), the C3H3 radical has a degenerate 2E'' electronic ground state. Although the 2A2 and 2B1 components separate in energy for C/sub 2v/ geometries, these two components should have identical energies for equilateral triangle structures. In fact, when approximate wave functions are used and the orbitals not required to transform according to the D/sub 3h/ irreducible representations, an energy separation between the 2A2 and 2B1 components is observed. At the single configuration self-consistent field (SCF) level of theory this separation is 2.8 kcal with a double-zeta basis set and 2.4 kcal with double-zeta plus polarization. It has been demonstrated that this spurious separation may be greatly reduced using multiconfiguration self-consistent field (up to 7474 variationally optimum configurations) and configuration interaction (up to 60 685 space and spin adapted configurations) techniques. Configurations differing by three and four electrons from the Hartree--Fock reference function are found necessary to reduce the 2A2-2B1 separation to below 0.5 kcal
Primary Subject
Record Type
Journal Article
Journal
Journal of Chemical Physics; ISSN 0021-9606;
; v. 80(1); p. 338-343

Country of publication
Reference NumberReference Number
INIS VolumeINIS Volume
INIS IssueINIS Issue