HCNCC – the possible isomer of cyanoacetylene
نویسنده
چکیده
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. 2003 Elsevier Science B.V. All rights reserved.
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تاریخ انتشار 2003