1. A correlated ab initio study of the A2 pi <-- X2 sigma+ transition in MgCCH.
- Author
-
Woon DE
- Subjects
- Astronomical Phenomena, Astronomy, Carbon chemistry, Chemical Phenomena, Chemistry, Physical, Computer Simulation, Electrons, Free Radicals, Mathematics, Magnesium chemistry, Models, Molecular, Software
- 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.
- Published
- 1997
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