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• W2088737371 endingPage "515" @default.
• W2088737371 startingPage "505" @default.
• W2088737371 abstract "Several low‐lying potential energy surfaces of the methoxy radical have been studied at C3v conformations using ab initio quantum chemical techniques. A double‐zeta quality basis set augmented with polarization and diffuse functions has been used throughout. Eight doublet and quartet states have been characterized as a function of C–O distance. The equilibrium conformation of the 2E ground state is found (RCO = 1.405 Å, RCH = 1.112 Å, ϑHCO = 111.3°), and the harmonic vibrational frequencies of the three a1 modes are calculated (3118, 1330, and 1017 cm−1). The ? 2A1←? 2E vertical excitation energy has been estimated to be 4.01 eV. The wave functions for the ? and ? states have been analyzed in terms of their dipole moments, population analyses, and orbital contour plots." @default.
• W2088737371 created "2016-06-24" @default.
• W2088737371 creator A5049201887 @default.
• W2088737371 date "1982-01-01" @default.
• W2088737371 modified "2023-09-24" @default.
• W2088737371 title "A theoretical potential energy surface study of several states of the methoxy radical" @default.
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• W2088737371 doi "https://doi.org/10.1063/1.442752" @default.
• W2088737371 hasPublicationYear "1982" @default.
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