A correlated ab initio study of the A2 pi <-- X2 sigma+ transition in MgCCH

Chem Phys Lett. 1997 Aug 1:274:299-305. doi: 10.1016/s0009-2614(97)00636-2.

Abstract

The A2 pi <-- X2 sigma+ transition in MgCCH was studied with correlation consistent basis sets and single- and multireference correlation methods. The A2 pi excited state was characterized in detail; the x2 sigma+ ground state has been described elsewhere recently. The estimated complete basis set (CBS) limits for valence correlation, including zero-point energy corrections, are 22668, 23191, and 22795 for the RCCSD(T), MRCI, and MRCI + Q methods, respectively. A core-valence correction of +162 cm-1 shifts the RCCSD(T) value to 22830 cm-1, in good agreement with the experimental result of 22807 cm-1.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Astronomical Phenomena
  • Astronomy
  • Carbon / chemistry
  • Chemical Phenomena
  • Chemistry, Physical
  • Computer Simulation
  • Electrons
  • Free Radicals
  • Magnesium / chemistry*
  • Mathematics
  • Models, Molecular*
  • Software*

Substances

  • Free Radicals
  • Carbon
  • Magnesium