Theoretical Studies on Structures and Stabilities of C4H2+ Isomers

doi:10.1007/s40242-013-2060-8

高等学校化学研究 ›› 2013, Vol. 29 ›› Issue (1): 150-153.doi: 10.1007/s40242-013-2060-8

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Theoretical Studies on Structures and Stabilities of C₄H₂⁺ Isomers

ZHAO Ying, WAN Su-qin, LIU Hui-ling, HUANG Xu-ri, SUN Chia-chung

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China

收稿日期:2012-03-12 修回日期:2012-03-12 出版日期:2013-02-01 发布日期:2013-01-23
基金资助:
Supported by the National Natural Science Foundation of China(No.21073075) and the Fundamental Research Funds of Jilin University , China(No.201003043).

Theoretical Studies on Structures and Stabilities of C₄H₂⁺ Isomers

ZHAO Ying, WAN Su-qin, LIU Hui-ling, HUANG Xu-ri, SUN Chia-chung

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China

Received:2012-03-12 Revised:2012-03-12 Online:2013-02-01 Published:2013-01-23
Supported by:
Supported by the National Natural Science Foundation of China(No.21073075) and the Fundamental Research Funds of Jilin University , China(No.201003043).

摘要/Abstract

摘要：

The structures, energies, stabilities and spectroscopies of doublet C₄H₂⁺ cations were explored at the DFT/B3LYP/6-311G(d,p), CCSD(T)/6-311+G(2df,2pd)(single-point), and G3B3 levels. Ten minimum isomers including the chainlike, three-member-ring, and four-member-ring structures are interconverted by means of 15 interconversion transition states. The potential energy surface was investigated. At the CCSD(T)/6-311+G(2df,2pd) and G3B3 levels, the global minimum isomer was found to be a linear HCCCCH. The structures of the stable isomer and its relevant transition state are further optimized at the QCISD/6-311G(d,p) level. The bonding nature and structure of isomer HCCCCH were analyzed.

关键词: C₄H₂⁺, Potential energy surface, HCCCCH isomer

Abstract:

Key words: C₄H₂⁺, Potential energy surface, HCCCCH isomer

ZHAO Ying, WAN Su-qin, LIU Hui-ling, HUANG Xu-ri, SUN Chia-chung. Theoretical Studies on Structures and Stabilities of C₄H₂⁺ Isomers[J]. 高等学校化学研究, 2013, 29(1): 150-153.

ZHAO Ying, WAN Su-qin, LIU Hui-ling, HUANG Xu-ri, SUN Chia-chung. Theoretical Studies on Structures and Stabilities of C₄H₂⁺ Isomers[J]. Chemical Research in Chinese Universities, 2013, 29(1): 150-153.

参考文献

[1] Broadfoot A. L., Sandel B. R., Shemansky D. E., Holberg J. B., Smith G. R., Strobel D. F., McConnell J. C., Kumar S., Hunten D.M., Atreya S. K., Donahue T. M., Moos H. W., Bertaux J. L., Blamont J. E., Pomphrey R. B., Linick S., Science, 1981, 212, 206

[2] Hanel R., Conrath B., Flasar F. M., Kunde V., Maguire W., Pearl J., Pirraglia J., Samuelson R., Herath L., Allison M., Cruikshank D., Gautier D., Gierasch P., Horn L., Koppany R., Ponnamperuma C., Science, 1981, 212, 192

[3] Samuelson R., Nath N., Borysow A., Planet. Space Sci., 1997, 45, 959

[4] Raulin F., Space Sci. Rev., 2008, 135, 37

[5] Lavvas P. P., Planet. Space Sci., 2008, 56, 27

[6] Lebonnois S., Planet Space Sci., 2005, 53, 486

[7] Wilson E. H., Atreya S. K., J. Geophys. Res., 2004, 109, E06002

[8] Vuitton V., Yelle R. V., Cui J., J. Geophys. Res., 2008 , 113, E05007

[9] Frisch M. J., Trucks G. W., Schlegel H. B., et al, Gaussian 03, Revision B. 03, Gaussian Inc., Wallingford CT, 2004

[10] Glendening E. D., Badenhoop J. K., Reed A. E., Carpenter J. E., Bohmann J. A., Morales C. M., Weinhold F., NBO 5.0, Theoretical Chemistry Institute of University of Wisconsin, Madison WI, 2001

[11] Becke A. D., J. Chem. Phys., 1993, 98, 5648

[12] McLean A. D., Chandler G. S., J. Chem. Phys., 1980, 72, 5639

[13] Krishnan R., Binkley J. S., Seeger R., Pople J. A., J. Chem. Phys., 1980, 72, 650

[14] Frisch M. J., Pople J. A., Binkley J. S., J. Chem. Phys., 1984, 80, 3265

[15] Gonzalez C., Schlegel H. B., J. Chem. Phys., 1989, 90, 2154

[16] Gonzalez C., Schlegel H. B., J. Chem. Phys., 1990, 94, 5523

[17] Pople J. A., Head-Gordon M., Raghavachari K., J. Chem. Phys., 1987, 87, 5968

[18] Curtiss L. A., Raghavachari K., Redfern P. C., Rassolov V., Pople J. A. , J. Chem. Phys., 1998, 109, 7764

[19] Boboul A. G., Curtiss L. A., Redfern P. C., Raghavachari K., J. Chem. Phys., 1999, 110, 7650

[20] Gauss J., Cremer C., Chen. Phys. Lett., 1988, 150, 280

[21] Salter E. A., Trucks G. W., Bartlett R. J., J. Chem. Phys., 1989, 90, 1752

[22] Zhou Z. J., Liu H. L., Huang X. R., Sun C. C., Chem. J. Chinese Universities, 2008, 29(8), 1641

[23] Carrasco N., Dutuit O., Thissen R., Banaszkiewicz M., Pernot P., Planetary and Space Science, 2006, 55, 141

[24] Callomon J. H., Stoicheff B. P., Can. J. Phys., 1957, 35, 373

Theoretical Studies on Structures and Stabilities of C₄H₂⁺ Isomers

Theoretical Studies on Structures and Stabilities of C₄H₂⁺ Isomers

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