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• W2000896677 abstract "Molecular vibrations and electronic structure of the X2Σ+, B2Σ+, D2Σ+, and F2Σ+ states of AlO are studied by carrying out ab initio configuration interaction calculations and molecular vibration calculations using accurate potential energy functions. An avoided crossing between the D2Σ+ and F2Σ+ potential energy curves occurs in the neighborhood of 4.0 a0 and results in irregular vibrational levels of the D and F2Σ+ states. The vibrational constants for the F2Σ+ state are predicted from the vibrational levels not involved in the irregularity. Configuration mixing is important in describing the B, D, and F2Σ+ states. The F2Σ+ state at and around its well minimum and the D and F2Σ+ states in the avoided crossing region are characterized in terms of their main configurations and dipole moment functions." @default.
• W2000896677 created "2016-06-24" @default.
• W2000896677 creator A5054837307 @default.
• W2000896677 date "2010-01-01" @default.
• W2000896677 modified "2023-09-26" @default.
• W2000896677 title "Ab initio study of the molecular vibrations and electronic structure of the X, B, D and F2Σ+ states of AlO" @default.
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• W2000896677 doi "https://doi.org/10.1016/j.theochem.2009.09.041" @default.
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