A Complete Basis Set Estimate of Cation-p Bond Strengths: Na+(ethylene) and Na+(benzene)
Large scale second order perturbation theory and couple cluster theory calculations were performed on the Na+(ethylene) and Na+(benzene) complexes in an effort to estimate binding enthalpies in the complete basis set limit. The resulting best estimates are DH0[Na+(ethylene)] = -13.7 ? 0.2 kcal/mol and DH0[Na+(benzene)] = -23.9 ? 0.3 kcal/mol, which include small corrections for core/valence correlation effects. The former value can be compared to a measurement of -10.3 ? 1.0 kcal/mol obtained from collision induced dissociation, while the latter value is approximately midway between the two existing experimental values which differed by 6.5 kcal/mol. For the basis sets considered in this study, the counterpoise-corrected binding energies were found to be in much worse agreement with the complete basis set limit than the raw values.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1024576
- Report Number(s):
- PNNL-SA-32490; KC0301020; TRN: US201119%%469
- Journal Information:
- Chemical Physics Letters, 366(6):543-548, Vol. 322, Issue 6; ISSN 0009-2614
- Country of Publication:
- United States
- Language:
- English
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