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- W2044492030 abstract "Large-scale CEPA-1 calculations have been carried out for linear C5, a molecule of substantial interest to combustion processes and astrochemistry. The equilibrium bond lengths are predicted to be 1.289 Å (outer CC bond) and 1.283 Å (inner CC bond), with an accuracy of 0.002 Å. The calculated ν3 band origins of 2161 cm−1 (105 CGTO basis) and 2137 cm−1 (150 CGTO basis) are in good agreement with the experimental value of 2169 cm−1. This band has an extremely large transition moment of 0.74 D. The less intense stretching fundamental ν4 (μ=0.18 D) is predicted to occur at 1478 ± 10 cm−1. Predictions for the totally symmetric stretching and the bending vibrational frequencies (in cm−1) are 2008 (1σg+), 792 (2σg+), 570 (1πu), 209 (1πg) and 119 (2πu)." @default.
- W2044492030 created "2016-06-24" @default.
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- W2044492030 date "1989-08-01" @default.
- W2044492030 modified "2023-10-18" @default.
- W2044492030 title "A theoretical investigation of C5" @default.
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- W2044492030 doi "https://doi.org/10.1016/0009-2614(89)80051-x" @default.
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