TY - JOUR
T1 - A correlated ab initio study of the Ã2Π ← Χ̃ 2Σ+ transition in MgCCH
AU - Woon, David E.
N1 - Funding Information:
This work was supported by Grant NAG 2-16 from NASA. Dr. A.M. Ellis provided a reprint and helpful background on their work.
PY - 1997/8/1
Y1 - 1997/8/1
N2 - 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.
AB - 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.
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U2 - 10.1016/S0009-2614(97)00636-2
DO - 10.1016/S0009-2614(97)00636-2
M3 - Article
C2 - 11541845
AN - SCOPUS:0031206466
VL - 274
SP - 299
EP - 305
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-3
ER -