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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 107, 2009 - Issue 8-12: A Special Issue in Honour of Professor Henry F. Schaefer
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Invited Articles

Atomization energies of the carbon clusters Cn (n = 2−10) revisited by means of W4 theory as well as density functional, Gn, and CBS methods

Amir Karton Department of Organic Chemistry, Weizmann Institute of Science, IL-76100, Reḥovot, Israel
,
Alex Tarnopolsky Department of Organic Chemistry, Weizmann Institute of Science, IL-76100, Reḥovot, Israel
&
Jan M.L. Martin Department of Organic Chemistry, Weizmann Institute of Science, IL-76100, Reḥovot, IsraelCorrespondence[email protected]
Pages 977-990 | Received 24 Nov 2008, Accepted 19 Dec 2008, Published online: 07 Oct 2010

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Bradley Visser, Martin Beck, Peter Bornhauser, Gregor Knopp, Jeroen Anton van Bokhoven, Peter Radi, Christophe Gourlaouen & Roberto Marquardt. (2019) New experimental and theoretical assessment of the dissociation energy of C2. Molecular Physics 117:13, pages 1645-1652.
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Amir Karton & Jan M.L. Martin. (2012) Explicitly correlated benchmark calculations on C8H8 isomer energy separations: how accurate are DFT, double-hybrid, and composite ab initio procedures?. Molecular Physics 110:19-20, pages 2477-2491.
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Articles from other publishers (36)

Amir Karton. 2024. Comprehensive Computational Chemistry. Comprehensive Computational Chemistry 47 68 .
Amir Karton. (2023) Thermochemistry of the Smallest Hyperbolic Paraboloid Hydrocarbon: A High-Level Quantum Chemical Perspective. C 9:2, pages 41.
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Samuel J. P. Marlton, Jack T. Buntine, Chang Liu, Patrick Watkins, Ugo Jacovella, Eduardo Carrascosa, James N. Bull & Evan J. Bieske. (2022) Disentangling Electronic Spectra of Linear and Cyclic Hydrogenated Carbon Cluster Cations, C 2 n +1 H + ( n = 3–10) . The Journal of Physical Chemistry A 126:38, pages 6678-6685.
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James Kirkpatrick, Brendan McMorrow, David H. P. Turban, Alexander L. Gaunt, James S. SpencerAlexander G. D. G. MatthewsAnnette ObikaLouis ThiryMeire FortunatoDavid PfauLara Román Castellanos, Stig Petersen, Alexander W. R. NelsonPushmeet KohliPaula Mori-SánchezDemis Hassabis & Aron J. Cohen. (2021) Pushing the frontiers of density functionals by solving the fractional electron problem. Science 374:6573, pages 1385-1389.
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Amir Karton & Bun Chan. (2021) Accurate Heats of Formation for Polycyclic Aromatic Hydrocarbons: A High-Level Ab Initio Perspective. Journal of Chemical & Engineering Data 66:9, pages 3453-3462.
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Maitreyee P. Sharma, Richard L. Jaffe & Marco Panesi. (2021) Carbon Clusters: Thermochemistry and Electronic Structure at High Temperatures. The Journal of Physical Chemistry A 125:32, pages 7038-7051.
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Chris John, Cheriyacheruvakkara Owais, Anto James & Rotti Srinivasamurthy Swathi. (2020) Swarm Intelligence Steers a Global Minima Search of Clusters Bound on Carbon Nanostructures. The Journal of Physical Chemistry C 125:5, pages 2811-2823.
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Claudio Genovese & Sandro Sorella. (2020) The nature of the chemical bond in the dicarbon molecule. The Journal of Chemical Physics 153:16.
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Devin A. Matthews. (2020) Analytic Gradients of Approximate Coupled Cluster Methods with Quadruple Excitations. Journal of Chemical Theory and Computation 16:10, pages 6195-6206.
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Claudio Genovese, Tomonori Shirakawa, Kousuke Nakano & Sandro Sorella. (2020) General Correlated Geminal Ansatz for Electronic Structure Calculations: Exploiting Pfaffians in Place of Determinants. Journal of Chemical Theory and Computation 16:10, pages 6114-6131.
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Ioan Bâldea. (2020) Extensive Quantum Chemistry Study of Neutral and Charged C 4 N Chains: An Attempt To Aid Astronomical Observations . ACS Earth and Space Chemistry 4:3, pages 434-448.
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Amir Karton. (2019) Basis set convergence of high-order coupled cluster methods up to CCSDTQ567 for a highly multireference molecule. Chemical Physics Letters 737, pages 136810.
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Alexander S. Sharipov & Boris I. Loukhovitski. (2019) Small atomic clusters: quantum chemical research of isomeric composition and physical properties. Structural Chemistry 30:6, pages 2057-2084.
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C. M. R. Rocha, Jing Li & A. J. C. Varandas. (2019) Difficulties and Virtues in Assessing the Potential Energy Surfaces of Carbon Clusters via DMBE Theory: Stationary Points of C κ (κ = 2–10) at the Focal Point . The Journal of Physical Chemistry A 123:14, pages 3121-3130.
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Lan-Ting Shi, Zhao-Qi Wang, Cui-E Hu, Yan Cheng, Jun Zhu & Guang-Fu Ji. (2019) Possible lower energy isomer of carbon clusters C (n = 11, 12) via particle swarm optimization algorithm: Ab initio investigation. Chemical Physics Letters 721, pages 74-85.
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Amir Karton, Simone L. Waite & Alister J. Page. (2018) Performance of DFT for C 60 Isomerization Energies: A Noticeable Exception to Jacob’s Ladder . The Journal of Physical Chemistry A 123:1, pages 257-266.
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António J. C. Varandas. (2018) Even numbered carbon clusters: cost-effective wavefunction-based method for calculation and automated location of most structural isomers. The European Physical Journal D 72:8.
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Amir Karton & Venkatesan S. Thimmakondu. (2018) CCSDT(Q)/CBS thermochemistry for the D5h → D10h isomerization in the C10 carbon cluster: Getting the right answer for the right reason. Chemical Physics Letters 706, pages 19-23.
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Mahroof Kalathingal, Cheriyacheruvakkara Owais, Devaraj Sundararaj Praveen Roy & Rotti Srinivasamurthy Swathi. (2018) Adsorption of Monocyclic Carbon Rings on Graphene: Energetics Revealed via Continuum Modeling. ACS Omega 3:7, pages 7542-7554.
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B. I. Lukhovitskii & A. S. Sharipov. (2018) Thermodynamic Analysis of Prospects for Using Aluminum- and Boron-Containing Clusters in Combined High-Energy Fuels. Journal of Engineering Physics and Thermophysics 91:3, pages 766-773.
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A. J. C. Varandas & C. M. R. Rocha. (2018) C n ( n =2−4): current status . Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 376:2115, pages 20170145.
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Zhao-Qi Wang, Cui-E Hu, Xiang-Rong Chen, Yan Cheng & Qi-Feng Chen. (2017) Ab initio investigation of structure, spectrum, aromaticity and electronic properties of C 10 carbon cluster. Computational and Theoretical Chemistry 1118, pages 94-106.
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Amir Karton. (2016) A computational chemist's guide to accurate thermochemistry for organic molecules. Wiley Interdisciplinary Reviews: Computational Molecular Science 6:3, pages 292-310.
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Debashree Manna & Jan M. L. Martin. (2015) What Are the Ground State Structures of C 20 and C 24 ? An Explicitly Correlated Ab Initio Approach . The Journal of Physical Chemistry A 120:1, pages 153-160.
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Amir Karton, Peter R. Schreiner & Jan M. L. Martin. (2016) Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical procedures. Journal of Computational Chemistry 37:1, pages 49-58.
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Victor G. Zavodinsky & Olga A. Gorkusha. (2016) Development of the Orbital-Free Density Functional Approach: The Problem of Angles between Covalent Bonds. Modeling and Numerical Simulation of Material Science 06:02, pages 11-16.
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Stefan Grimme & Marc Steinmetz. (2016) A computationally efficient double hybrid density functional based on the random phase approximation. Physical Chemistry Chemical Physics 18:31, pages 20926-20937.
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Alexander S. Sharipov, Boris I. Loukhovitski & Alexander M. Starik. (2015) Quantum chemical study of small BnCm cluster structures and their physical properties. The European Physical Journal D 69:9.
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C. M. R. Rocha & A. J. C. Varandas. (2015) Accurate ab initio -based double many-body expansion potential energy surface for the adiabatic ground-state of the C3 radical including combined Jahn-Teller plus pseudo-Jahn-Teller interactions . The Journal of Chemical Physics 143:7.
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Boris I. Loukhovitski, Alexander S. Sharipov & Alexander M. Starik. (2015) Physical and Thermodynamic Properties of Al n C m Clusters: Quantum-Chemical Study . The Journal of Physical Chemistry A 119:8, pages 1369-1380.
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Francesco A. Evangelista. (2014) Adaptive multiconfigurational wave functions. The Journal of Chemical Physics 140:12.
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Branko Ruscic, David Feller & Kirk A. Peterson. (2013) Active Thermochemical Tables: dissociation energies of several homonuclear first-row diatomics and related thermochemical values. Theoretical Chemistry Accounts 133:1.
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Gbenga A. Oyedepo, Charles Peterson & Angela K. Wilson. (2011) Accurate predictions of the energetics of silicon compounds using the multireference correlation consistent composite approach. The Journal of Chemical Physics 135:9.
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Robert Hodyss, Heather R. Howard, Paul V. Johnson, Jay D. Goguen & Isik Kanik. (2011) Formation of radical species in photolyzed CH4:N2 ices. Icarus 214:2, pages 748-753.
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Attila G. Császár & Tibor Furtenbacher. (2010) From a Network of Computed Reaction Enthalpies to Atom-Based Thermochemistry (NEAT). Chemistry - A European Journal 16:16, pages 4826-4835.
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Sergey M. Kozlov, Ilya V. Yudanov, Hristiyan A. Aleksandrov & Notker Rösch. (2009) Theoretical study of carbon species on Pd(111): competition between migration of C atoms to the subsurface interlayer and formation of Cn clusters on the surface. Physical Chemistry Chemical Physics 11:46, pages 10955.
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