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Title: A Complete Basis Set Estimate of Cation-p Bond Strengths: Na+(ethylene) and Na+(benzene)

Abstract

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.

Authors:
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1024576
Report Number(s):
PNNL-SA-32490
Journal ID: ISSN 0009-2614; KC0301020; TRN: US201119%%469
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Chemical Physics Letters, 366(6):543-548
Additional Journal Information:
Journal Volume: 322; Journal Issue: 6; Journal ID: ISSN 0009-2614
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; BENZENE; DISSOCIATION; ETHYLENE; PERTURBATION THEORY

Citation Formats

Feller, David F. A Complete Basis Set Estimate of Cation-p Bond Strengths: Na+(ethylene) and Na+(benzene). United States: N. p., 2000. Web. doi:10.1016/S0009-2614(00)00449-8.
Feller, David F. A Complete Basis Set Estimate of Cation-p Bond Strengths: Na+(ethylene) and Na+(benzene). United States. doi:10.1016/S0009-2614(00)00449-8.
Feller, David F. Fri . "A Complete Basis Set Estimate of Cation-p Bond Strengths: Na+(ethylene) and Na+(benzene)". United States. doi:10.1016/S0009-2614(00)00449-8.
@article{osti_1024576,
title = {A Complete Basis Set Estimate of Cation-p Bond Strengths: Na+(ethylene) and Na+(benzene)},
author = {Feller, David F.},
abstractNote = {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.},
doi = {10.1016/S0009-2614(00)00449-8},
journal = {Chemical Physics Letters, 366(6):543-548},
issn = {0009-2614},
number = 6,
volume = 322,
place = {United States},
year = {2000},
month = {6}
}