Abstract
The Ã2Π ← Χ̃ 2Σ+ transition in MgCCH was studied with correlation consistent basis sets and single-and multireference correlation methods. The Ã2Π excited state was characterized in detail; the Χ̃ 2Σ+ 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 cm-1 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.
Original language | English (US) |
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Pages (from-to) | 299-305 |
Number of pages | 7 |
Journal | Chemical Physics Letters |
Volume | 274 |
Issue number | 1-3 |
DOIs | |
State | Published - Aug 1 1997 |
Externally published | Yes |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry