A correlated ab initio study of the X̃ 2A1 and Ã 2E states of MgCH3

David E. Woon

doi:10.1063/1.471692

A correlated ab initio study of the X̃ ²A₁ and Ã ²E states of MgCH₃

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Abstract

The X̃ ²A₁ and Ã ²E states of the MgCH₃ radical have been studied with correlation consistent basis sets and the coupled cluster method RCCSD(T) in order to compare with two recent experimental efforts [M. A. Anderson and L. M. Ziurys, Astrophys. J. 452, L157 (1995); R. Rubino, J. M. Williamson, and T. A. Miller, J. Chem. Phys. 103, 5964 (1995)]. The best computed values [RCCSD(T)/cc-pCVTZ] for the X̃ ²A₁ state are (experimental results in parentheses): A_e=160.433 GHz, B_e=10.948 GHz (B₀=11.008 GHz), and μ_e=1.011 D. The Mg-CH₃ bond is weak, 26.3 kcal/mol. Values for the Ã ²E state are A_e=154.648 GHz (A₀=149.666 GHz), B_e=10.87 GHz (B₀=10.932 GHz), and μ_e=1.022 D. The excitation energy (T_e) for the Ã ²E←X̃ ²A₁ transition is 19 999 cm^-1 (T₀₀=20 030 cm^-1). A brief discussion of bonding trends in Mg-containing radiais is included.

Original language	English (US)
Pages (from-to)	9495-9498
Number of pages	4
Journal	Journal of Chemical Physics
Volume	104
Issue number	23
DOIs	https://doi.org/10.1063/1.471692
State	Published - Jun 15 1996
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/1.471692

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@article{8eca070419d346eda712ff8451c5a392,

title = "A correlated ab initio study of the {\~X} 2A1 and {\~A} 2E states of MgCH3",

abstract = "The {\~X} 2A1 and {\~A} 2E states of the MgCH3 radical have been studied with correlation consistent basis sets and the coupled cluster method RCCSD(T) in order to compare with two recent experimental efforts [M. A. Anderson and L. M. Ziurys, Astrophys. J. 452, L157 (1995); R. Rubino, J. M. Williamson, and T. A. Miller, J. Chem. Phys. 103, 5964 (1995)]. The best computed values [RCCSD(T)/cc-pCVTZ] for the {\~X} 2A1 state are (experimental results in parentheses): Ae=160.433 GHz, Be=10.948 GHz (B0=11.008 GHz), and μe=1.011 D. The Mg-CH3 bond is weak, 26.3 kcal/mol. Values for the {\~A} 2E state are Ae=154.648 GHz (A0=149.666 GHz), Be=10.87 GHz (B0=10.932 GHz), and μe=1.022 D. The excitation energy (Te) for the {\~A} 2E←{\~X} 2A1 transition is 19 999 cm-1 (T00=20 030 cm-1). A brief discussion of bonding trends in Mg-containing radiais is included.",

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AB - The X̃ 2A1 and Ã 2E states of the MgCH3 radical have been studied with correlation consistent basis sets and the coupled cluster method RCCSD(T) in order to compare with two recent experimental efforts [M. A. Anderson and L. M. Ziurys, Astrophys. J. 452, L157 (1995); R. Rubino, J. M. Williamson, and T. A. Miller, J. Chem. Phys. 103, 5964 (1995)]. The best computed values [RCCSD(T)/cc-pCVTZ] for the X̃ 2A1 state are (experimental results in parentheses): Ae=160.433 GHz, Be=10.948 GHz (B0=11.008 GHz), and μe=1.011 D. The Mg-CH3 bond is weak, 26.3 kcal/mol. Values for the Ã 2E state are Ae=154.648 GHz (A0=149.666 GHz), Be=10.87 GHz (B0=10.932 GHz), and μe=1.022 D. The excitation energy (Te) for the Ã 2E←X̃ 2A1 transition is 19 999 cm-1 (T00=20 030 cm-1). A brief discussion of bonding trends in Mg-containing radiais is included.

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