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• W1987160885 abstract "We report large-scale quantum mechanical calculations for the HCCN radical in its ground electronic state. A six-dimensional potential energy surface based on MR-ACPF/cc-pVQZ ab initio energy points is developed and adjusted to reproduce experimental findings for and ν1 of HCCN. Rovibrational energy levels of HCCN and DCCN are computed for total rotational angular momentum J = 0−4 by making use of combined (functional + point wise) coordinate representations together with contraction schemes resulting from several diagonalization/truncation steps. The classical barrier to linearity is determined to be 287 cm-1. Spectroscopic parameters are calculated for low lying states and compared with available experimental data. Energy patterns attributed to the ν4 bending mode and to the quasilinear ν5 bending mode are identified. It has been also found that ν2 and ν3 + ( , )0,0 are coupled in HCCN, while the mixing between ν3 and (2 , 2 )0,0 is seen in DCCN." @default.
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• W1987160885 date "2006-02-18" @default.
• W1987160885 modified "2023-10-16" @default.
• W1987160885 title "Six-Dimensional Potential Energy Surface and Rovibrational Energies of the HCCN Radical in the Ground Electronic State†" @default.
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• W1987160885 doi "https://doi.org/10.1021/jp056743u" @default.
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