CCSD calculations on C14, C18, and C22 carbon clusters
作者： Sundaram Arulmozhiraja , Takahisa Ohno
DOI: 10.1063/1.2838200
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摘要: The structure and energetics of the ring isomers C(4n+2) (n=3-5) carbon clusters were studied by using coupled-cluster singles doubles excitation theory to overcome vast differences existing in literature. results obtained present study clearly indicate that C(14), C(18), C(22) rings have bond-length bond-angle alternated acetylenic minimum energy structures. Contrarily, density functional calculations unable predict these acetylenic-type structures they ended up with cumulenic It is found from studies lowest-energy isomer for first two members series a D((2n+1)h) symmetry while same remaining C((2n+1)h) structure. In rings, Peierls-type distortion, transformation structures, occurs at C(14) ring.
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sci-hub.se 参考文章(53)
William A Lester, Recent advances in quantum Monte Carlo methods Recent Advances in Quantum Monte Carlo Methods. ,(1997) , 10.1142/3357
Michel Grutter, Muriel Wyss, Evgueni Riaplov, John P. Maier, Sigrid D. Peyerimhoff, Michael Hanrath, Electronic absorption spectra of linear C6, C8 and cyclic C10, C12 in neon matrices The Journal of Chemical Physics. ,vol. 111, pp. 7397- 7401 ,(1999) , 10.1063/1.480062
Adina K. Ott, Gregory A. Rechtsteiner, Christian Felix, Oliver Hampe, Martin F. Jarrold, Richard P. Van Duyne, Krishnan Raghavachari, Raman spectra and calculated vibrational frequencies of size-selected C16, C18, and C20 clusters Journal of Chemical Physics. ,vol. 109, pp. 9652- 9655 ,(1998) , 10.1063/1.477632
A. E. Boguslavskiy, H. Ding, J. P. Maier, Gas-phase electronic spectra of C18 and C22 rings. Journal of Chemical Physics. ,vol. 123, pp. 034305- 034305 ,(2005) , 10.1063/1.1961564
Tomonari Wakabayashi, Takamasa Momose, Tadamasa Shida, Haruo Shiromaru, Michiaki Ohara, Yohji Achiba, Preferential formation of C10− upon tandem irradiation of graphite with IR and UV laser pulses Journal of Chemical Physics. ,vol. 107, pp. 1152- 1155 ,(1997) , 10.1063/1.474461
R. O. Jones, Density functional study of carbon clusters C2n (2⩽n⩽16). I. Structure and bonding in the neutral clusters Journal of Chemical Physics. ,vol. 110, pp. 5189- 5200 ,(1999) , 10.1063/1.478414
T. H. Kerr, R. E. Hibbins, J. R. Miles, S. J. Fossey, W. B. Somerville, P. J. Sarre, Molecular rotational contour fitting of ultra-high-resolution profiles of diffuse interstellar bands Monthly Notices of the Royal Astronomical Society. ,vol. 283, ,(1996) , 10.1093/MNRAS/283.4.L105
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Gustavo E. Scuseria, Curtis L. Janssen, Henry F. Schaefer, An efficient reformulation of the closed‐shell coupled cluster single and double excitation (CCSD) equations The Journal of Chemical Physics. ,vol. 89, pp. 7382- 7387 ,(1988) , 10.1063/1.455269
Dietmar A. Plattner, K. N. Houk, C18 Is a Polyyne Journal of the American Chemical Society. ,vol. 117, pp. 4405- 4406 ,(1995) , 10.1021/JA00120A026