期刊
CHEMICAL PHYSICS LETTERS
卷 369, 期 1-2, 页码 75-79出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0009-2614(02)01982-6
关键词
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HCNCC, the exotic linear rearrangement of cyanoacetylene, is a probable interstellar molecule. The Letter compares CCSD(T)/aug-cc-pVTZ energies of five cyanoacetylene isomers, and predicts properties of the HCNCC ground singlet electronic state: geometry, equilibrium rotational constant, electric dipole moment and vibrational frequencies - based on the coupled-clusters and density functional theory (B3LyP/aug-cc-pVTZ) studies. (C) 2003 Elsevier Science B.V. All rights reserved.
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