HCNCC – the possible isomer of cyanoacetylene

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 di...

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Bibliographic Details
Published in:Chemical physics letters 2003-02, Vol.369 (1), p.75-79
Main Authors: Kołos, Robert, Dobrowolski, Jan Cz
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Coupled cluster theory
Density-functional theory
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
Statistical model calculations (including Thomas-Fermi and Thomas-Fermi-Dirac models)
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Summary: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.
ISSN:0009-2614
1873-4448
DOI:10.1016/S0009-2614(02)01982-6