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A THEORETICAL STUDY OF CARBON CHAINS OF TYPE C_NF(N = 1–7) IN NEUTRAL AND IONIC FORMS

HUI-FEN CHEN
YU-JONG WU

Department of Medical and Applied Chemistry, Kaohsiung Medical University, 100, Shih-Chuan 1st Road, Kaohsiung, 80708, Taiwan

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and

YU-JONG WU

National Synchrotron Radiation Research Center, 101 Hsin-Ann Road, Hsinchu Science Park, Hsinchu 30076, Taiwan

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https://doi.org/10.1142/S0219633611006815Cited by:2

Abstract

The structures, binding energies, and molecular parameters of C_nF clusters (n = 1–7) have been investigated theoretically on neutral and ionic forms with the RCCSD(T)//B3LYP/aug-cc-pVTZ level of theory. It can be concluded that for the ground states the linear structures are stable only for CF, C₆F, and C₇F. Other neutral species of C_nF(n = 2–5) are slightly bent. The variation in stability with growth of the carbon chain is flat but the ionization potential and electron affinity exhibit clear variations with the size of the clusters. Cation clusters with an even n value have triplet ground states whereas singlet ground states exist when n is odd. All anions except CF^-, have singlet ground states. The alternation in stability is found in both cationic and anionic forms, but the trends are reversed. Predictions of several molecular properties may be useful in the identification of these species in the laboratory and in space.

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Vol. 10, No. 06

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Received 14 March 2011

Accepted 26 April 2011

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A THEORETICAL STUDY OF CARBON CHAINS OF TYPE CNF(N = 1–7) IN NEUTRAL AND IONIC FORMS

Abstract

References

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A THEORETICAL STUDY OF CARBON CHAINS OF TYPE C_NF(N = 1–7) IN NEUTRAL AND IONIC FORMS