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• W2005709162 abstract "The two lowest-lying (X̃ 2A″ and à 2A′) electronic states and lowest linear stationary point (1 2Π) of the 1-silaketenyl radical (HSiCO) have been investigated systematically using ab initio electronic structure theory. The lowest linear stationary point possesses two distinct imaginary vibrational frequencies along the HSiC bending coordinates, indicating a strong Renner–Teller interaction. The ground and first excited states of HSiCO are found to have trans-planar bent structures and they are more distorted from linearity but less polar than the corresponding states of HCCO. Specifically, the X̃ 2A″ structure features a small HSiC bond angle of 84°. With our most reliable method, cc-pVQZ CCSD(T), the classical X̃−à splitting has been predicted to be 35.7 kcal/mol (1.55 eV, 12 500 cm−1). The barriers to linearity were determined to be 53.5 kcal/mol (2.32 eV, 18 700 cm−1) for the X̃ 2A″ state and 17.8 kcal/mol (0.77 eV, 6240 cm−1) for the à 2A′ state. The ground state of HSiCO was found to be relatively stable thermodynamically against the two dissociation reactions HSiCO(X̃ 2A″)→H(2S)+SiCO(X̃ 3Σ−) and HSiCO(X̃ 2A″)→SiH(X̃ 2Π)+CO(X̃ 1Σ+). Due to the large infrared (IR) intensities of some of the vibrational modes, IR spectroscopic investigation of the HSiCO radical may be feasible. HSiCO is the global minimum for these four atoms, lying energetically below SiCOH (38.5 kcal/mol), HCSiO (40.7 kcal/mol), and CSiOH (76.3 kcal/mol) at the TZ2P(f,d) configuration interaction with single and double excitations (CISD) level of theory." @default.
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• W2005709162 date "2000-02-01" @default.
• W2005709162 modified "2023-09-27" @default.
• W2005709162 title "The 1-silaketenyl radical (HSiCO): Ground and first excited electronic states" @default.
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• W2005709162 doi "https://doi.org/10.1063/1.481591" @default.
• W2005709162 hasPublicationYear "2000" @default.
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