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Can I read A complete basis set estimate of cation-π bond strengths: Na+(ethylene) and Na+(benzene) on EtoBox?
A complete basis set estimate of cation-π bond strengths: Na+(ethylene) and Na+(benzene) by David Feller is a Physics and Astronomy article available to read on EtoBox.
What is A complete basis set estimate of cation-π bond strengths: Na+(ethylene) and Na+(benzene) about?
q Ž Large-scale second-order perturbation theory and couple-cluster theory calculations were performed on the Na ethyl-. q Ž . ene and Na benzene complexes in an effort to estimate binding enthalpies in the complete basis set limit. The resulting w q Ž . x w q Ž . x best estimates are D H Na ethylene sy13.6 " 0.2 kcalrmol and D H Na benzene sy24.4 " 0.3 kcalrmol, which 0 0 include small corrections for corervalence correlation effects. The former value can be compared to a measurement of y10.3 " 1.0 kcalrmol obtained from collision-induced dissociation, while the latter value is approximately midway between the two existing experimental values which differ by 6.5 kcalrmol.
Who reads A complete basis set estimate of cation-π bond strengths: Na+(ethylene) and Na+(benzene)?
It is typically read by researchers, students, and practitioners in Physics and Astronomy.
- Author
- David Feller
- Publisher
- Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)
- Published
- 2000
- Language
- EN
- Field
- Physics and Astronomy (Physical Sciences)