Search

Highlights: [•] Li3N+CO2, a reaction recently suggested to capture carbon dioxide, is studied in the gas phase using ab initio methods. [•] With Li3N leaving its planar form while CO2 bends, a new species is formed with the sum formula Li3NCO2. [•] The practical value of the title reaction is tentatively assessed. [Copyright &y& Elsevier]

• Selected-CI is an efficient tool to construct a compact trial wavefunction in QMC. • The Molybdenum dimer is studied by means of the fixed-node QMC. • The fixed-node QMC results were compared with the CCSD(T) results. We have studied the molybdenum dimer ( Mo 2 ) system. The binding energy was calculated by means of the fixed-node DMC (FN-DMC) method. The Slater part of the trial wave function was constructed by the Selected-CI method by using the orbitals generated by the KS-DFT method with a hybrid meta-GGA exchange and correlation functional, TPSSh. We also carried out CCSD(T) calculations which were subsequently extrapolated to the complete basis set (CBS) limit. The results are presented. [ABSTRACT FROM AUTHOR]