A correlated ab initio study of the Ã2Π ← Χ̃ 2Σ+ transition in MgCCH

David E. Woon

doi:10.1016/S0009-2614(97)00636-2

A correlated ab initio study of the Ã²Π ← Χ̃ ²Σ⁺ transition in MgCCH

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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)
Pages (from-to)	299-305
Number of pages	7
Journal	Chemical Physics Letters
Volume	274
Issue number	1-3
DOIs	https://doi.org/10.1016/S0009-2614(97)00636-2
State	Published - Aug 1 1997
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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title = "A correlated ab initio study of the {\~A}2Π ← {\~Χ} 2Σ+ transition in MgCCH",

abstract = "The {\~A}2Π ← {\~Χ} 2Σ+ transition in MgCCH was studied with correlation consistent basis sets and single-and multireference correlation methods. The {\~A}2Π excited state was characterized in detail; the {\~Χ} 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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T1 - A correlated ab initio study of the Ã2Π ← Χ̃ 2Σ+ transition in MgCCH

AU - Woon, David E.

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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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