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Can I read CO2+: a difficult molecule for electron correlation on EtoBox?
CO2+: a difficult molecule for electron correlation by Gregory I Gellene is a Physics and Astronomy article available to read on EtoBox.
What is CO2+: a difficult molecule for electron correlation about?
Although unrestricted, Hartree-Fock calculations correctly predict a D equilibrium geometry for CO q , inclusion of `h 2 electron correlation by methods limited to double substitutions result in the incorrect prediction of a C equilibrium `v geometry. Additional electron correlation recovers the correct equilibrium geometry. This unusual pattern of first having, and then losing, and then regaining symmetry with increasing electron correlation is rationalized in terms balancing the contribution of a valence bond configuration having two C-O double bonds which favors a D structure and one having a `h single and a triple C-O bond which favors a C structure.
Who reads CO2+: a difficult molecule for electron correlation?
It is typically read by researchers, students, and practitioners in Physics and Astronomy.
- Author
- Gregory I Gellene
- Publisher
- Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)
- Published
- 1998
- Language
- EN
- Field
- Physics and Astronomy (Physical Sciences)