Singlet-triplet energy component differences in homonuclear diatomics: A multi-reference configuration interaction study of Hund's rule

Chemical Physics

Volumn 157, Issue 1-2, 1991, Pages 99-104

  Darvesh, Katherine Valenta ^a   Fricker, Paul D ^a   Boyd, Russell J ^a  

^a DALHOUSIE UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0042293554     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/0301-0104(91)87134-H     Document Type: Article

References (26)

1. Applicability of the multi-reference double-excitation CI (MRD-CI) method to the calculation of electronic wavefunctions and comparison with related techniques
2. Studies in Physical and Theoretical Chemistry
3. Implementation of the table CI method: Matrix elements between configurations with the same number of open-shells
4. The A'^{3}Σ_{g} - Χ'^{3}Π_{u} Band System of the C_{2} Molecule.
5. Theoretical study of C2 and C−2 : X 1Σ+g , a 3Πu , X 2Σ+g , and B 2Σ+u potentials
6. Theoretical study of the intensity of the spin- or dipole forbidden transitions between thec1∑-u,A′3Δu,A3∑+uandX3∑-g,a1Δg,b1∑+gstates in O2
7. Hund's rules and the interpretation and common misinterpretation of energy differences