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Title of Journal: Theor Chem Acc

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Abbravation: Theoretical Chemistry Accounts

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Springer-Verlag

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10.1002/gepi.1370040601

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1432-2234

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The lithium–thiophene interaction a critical stud

Authors: Michel Caffarel Anthony Scemama Alejandro RamírezSolís
Publish Date: 2009/12/19
Volume: 126, Issue: 3-4, Pages: 275-287
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Abstract

The fundamental multicentric interaction of a lithium atom with a single thiophene ring is addressed A systematic study of the interaction energy IE and geometry for the Li–T chargetransfer complex is done at the MP2 and CCSDT levels using increasingly large basis sets up to augccpVQZ AVQZ Basis set superposition errors BSSE are evaluated and shown to have a major impact on the value of the IE The FixedNode Diffusion Monte Carlo FNDMC method is used as an alternative basissetfree approach to obtain what is likely to be the most accurate estimate of the IE obtained so far While counterpoisecorrected MP2/AVQZ and CCSDT/AVTZ interaction energies are found to be −38 and −75 kcal/mol the FNDMC method yields +13 ± 17 kcal/mol The slow convergence of the ab initio IE and some key structural parameters with respect to basis set quality and the discrepancy with the FNDMC result is discussed A visualization of the electron pairing using the electron pair localization function EPLF for the Lidoped versus undoped thiophene is also presentedM Caffarel and A Scemama would like to thank IDRIS CNRS Orsay CCRT CEA/DAM IledeFrance CALMIP Université de Toulouse for computational support A RamírezSolís wishes to thank the FOMES2000 “Cómputo Científico” Project for CPU time on the IBMp690 supercomputer

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