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- W2028200062 abstract "Global potential energy surfaces (PESs) of SiCN/SiNC in the X˜2Π (A′ and A″) electronic state have been determined from MRCISD/aug-cc-pVTZ computations. Although spin–orbit coupling with lower-lying quartet states has a maximum of 3.4 cm−1 near linear SiCN, it is found to be negligible for bending form. Vibrational energies with J = 0 and 1 were computed up to 360 levels by quantum vibrational calculations using the three-dimensional PESs of the lowest 2A′ and 2A″ states. The Renner parameters for the linear SiCN and SiNC estimated from the lowest bending level are 0.300 and 0.283, respectively." @default.
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- W2028200062 date "2011-10-01" @default.
- W2028200062 modified "2023-09-26" @default.
- W2028200062 title "A theoretical study of SiCN and SiNC in the <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML altimg=si1.gif overflow=scroll><mml:mrow><mml:msup><mml:mrow><mml:mover accent=true><mml:mrow><mml:mi>X</mml:mi></mml:mrow><mml:mrow><mml:mo>˜</mml:mo></mml:mrow></mml:mover></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:math>Π electronic state based on global potential energy surfaces" @default.
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- W2028200062 doi "https://doi.org/10.1016/j.cplett.2011.08.078" @default.
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