The conformation of the dilithioacetylene molecule has been investigated up to the CCSD+T(CCSD) level with the 6‐311G*(*) basis. The geometry of the molecule has been fully optimized on the SCF and MBPT(2) levels with a variety of basis sets. It has been found that the equilibrium geometry is rather sensitive to the choice of the basis. Calculations on the CCSD+T(CCSD) level have shown that, although the second‐order MBPT energy term destabilized the planar structure, the sum of the higher order corrections slightly stabilized this form. The planar doubly bridged (D2h) structure is predicted to be the most stable one.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry