Abstract
Geometrical structures of various isomers in the HC4N molecule were studied by the second-order Møller—Plesset perturbation (MP2) method with the Huzinaga—Dunning D95** basis set. The relative stability was obtained using the single-reference SDCI + Q method with the general contraction scheme of the [5s3p2d1f(C and N)/3s2p1d(H)] basis set. The most stable isomer is a singlet (1) with a C3-ring, being 8.6 kcal/mol lower in energy than the triplet linear 6. Several isomers exist within 1 eV of the most stable species.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
