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Keywords:

  • ab initio calculations;
  • basis-set limit;
  • charge-transfer complexes;
  • computational chemistry;
  • coupled-cluster theory

Abstract

The equilibrium geometry and the binding energy of the lithium–thiophene complex are determined by means of an accurate composite scheme. The scheme is based on approximate explicitly correlated coupled-cluster theory with single and double excitations extended by higher-level excitations. Core correlation effects as well as relativistic, diagonal Born–Oppenheimer, and counterpoise corrections are also taken into account. The best estimate of the binding energy amounts to De=41.2 kJ mol−1, with a 95 % confidence interval of ±1.0 kJ mol−1.