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Volumn 4, Issue 11, 2008, Pages 1835-1840

Benzene dimer: Dynamic structure and thermodynamics derived from on-the-fly ab initio DFT-D molecular dynamic simulations

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EID: 58149252302     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct8002282     Document Type: Article
Times cited : (39)

References (27)
  • 1
    • 0011164114 scopus 로고    scopus 로고
    • Noncovalent interactions: A challenge for experiment and theory
    • Müller-Dethlefs, K.; Hobza, P. Noncovalent interactions: A challenge for experiment and theory. Chem. Rev. 2000, 100 (1), 143-167.
    • (2000) Chem. Rev , vol.100 , Issue.1 , pp. 143-167
    • Müller-Dethlefs, K.1    Hobza, P.2
  • 3
    • 34848865038 scopus 로고    scopus 로고
    • High accuracy benchmark calculations on the benzene dimer potential energy surface
    • Janowski, T.; Pulay, P. High accuracy benchmark calculations on the benzene dimer potential energy surface. Chem. Phys. Lett. 2007, 447 (1-3), 27-32.
    • (2007) Chem. Phys. Lett , vol.447 , Issue.1-3 , pp. 27-32
    • Janowski, T.1    Pulay, P.2
  • 4
    • 34249681399 scopus 로고    scopus 로고
    • Understanding of assembly phenomena by aromatic-aromatic interactions: Benzene dimer and the substituted systems
    • Lee, E. C.; Kim, D.; Jurečka, P.; Tarakeshwar, P.; Hobza, P.; Kim, K. S. Understanding of assembly phenomena by aromatic-aromatic interactions: Benzene dimer and the substituted systems. J. Phys. Chem. A 2007, 111 (18), 3446-3457.
    • (2007) J. Phys. Chem. A , vol.111 , Issue.18 , pp. 3446-3457
    • Lee, E.C.1    Kim, D.2    Jurečka, P.3    Tarakeshwar, P.4    Hobza, P.5    Kim, K.S.6
  • 6
    • 2942643939 scopus 로고    scopus 로고
    • Substituent effects in pi-pi interactions: Sandwich and T-shaped configurations
    • Sinnokrot, M. O.; Sherrill, C. D. Substituent effects in pi-pi interactions: Sandwich and T-shaped configurations. J. Am. Chem. Soc. 2004, 126 (24), 7690-7697.
    • (2004) J. Am. Chem. Soc , vol.126 , Issue.24 , pp. 7690-7697
    • Sinnokrot, M.O.1    Sherrill, C.D.2
  • 7
    • 33748771965 scopus 로고    scopus 로고
    • Potential energy surface for the benzene dimer and perturbational analysis of π-π interactions
    • Podeszwa, R.; Bukowski, R.; Szalewicz, K. Potential energy surface for the benzene dimer and perturbational analysis of π-π interactions. J. Phys. Chem. A 2006, 110 (34), 10345-10354.
    • (2006) J. Phys. Chem. A , vol.110 , Issue.34 , pp. 10345-10354
    • Podeszwa, R.1    Bukowski, R.2    Szalewicz, K.3
  • 9
    • 84986461296 scopus 로고
    • Density-Functional Theory and Molecular Clusters
    • Hobza, P.; Šponer, J.; Reschel, T. Density-Functional Theory and Molecular Clusters. J. Comput. Chem. 1995, 16 (11), 1315-1325.
    • (1995) J. Comput. Chem , vol.16 , Issue.11 , pp. 1315-1325
    • Hobza, P.1    Šponer, J.2    Reschel, T.3
  • 10
    • 37549004997 scopus 로고    scopus 로고
    • Kristyan, S.; Pulay, P. Can (Semi)Local Density-Functional Theory Account for the London Dispersion Forces. Chem. Phys. Lett. 1994, 229 (3), 175-180.
    • Kristyan, S.; Pulay, P. Can (Semi)Local Density-Functional Theory Account for the London Dispersion Forces. Chem. Phys. Lett. 1994, 229 (3), 175-180.
  • 11
    • 4043164887 scopus 로고    scopus 로고
    • Accurate description of van der Waals complexes by density functional theory including empirical corrections
    • Grimme, S. Accurate description of van der Waals complexes by density functional theory including empirical corrections. J. Comput. Chem. 2004, 25 (12), 1463-1473.
    • (2004) J. Comput. Chem , vol.25 , Issue.12 , pp. 1463-1473
    • Grimme, S.1
  • 12
    • 33846595224 scopus 로고    scopus 로고
    • Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations
    • Jurečka, P.; Černý, J.; Hobza, P.; Salahub, D. R. Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations. J. Comput. Chem. 2007, 28 (2), 555-569.
    • (2007) J. Comput. Chem , vol.28 , Issue.2 , pp. 555-569
    • Jurečka, P.1    Černý, J.2    Hobza, P.3    Salahub, D.R.4
  • 13
    • 38949185693 scopus 로고    scopus 로고
    • Implementation and validation of DFT-D for molecular vibrations and dynamics: The benzene dimer as a case study
    • Pavone, M.; Rega, N.; Barone, V. Implementation and validation of DFT-D for molecular vibrations and dynamics: The benzene dimer as a case study. Chem. Phys. Lett. 2008, 452 (4-6), 333-339.
    • (2008) Chem. Phys. Lett , vol.452 , Issue.4-6 , pp. 333-339
    • Pavone, M.1    Rega, N.2    Barone, V.3
  • 14
    • 11744370264 scopus 로고    scopus 로고
    • Anti-hydrogen bond in the benzene dimer and other carbon proton donor complexes
    • Hobza, P.; Špirko, V.; Selzle, H. L.; Schlag, E. W. Anti-hydrogen bond in the benzene dimer and other carbon proton donor complexes. J. Phys. Chem. A 1998, 102 (15), 2501-2504.
    • (1998) J. Phys. Chem. A , vol.102 , Issue.15 , pp. 2501-2504
    • Hobza, P.1    Špirko, V.2    Selzle, H.L.3    Schlag, E.W.4
  • 15
    • 0034317323 scopus 로고    scopus 로고
    • Blue-shifting hydrogen bonds
    • Hobza, P.; Havlas, Z. Blue-shifting hydrogen bonds. Chem. Rev. 2000, 100 (11), 4253-4264.
    • (2000) Chem. Rev , vol.100 , Issue.11 , pp. 4253-4264
    • Hobza, P.1    Havlas, Z.2
  • 16
    • 34547555008 scopus 로고    scopus 로고
    • An experimental value for the B-lu C-H stretch mode in benzene
    • Erlekam, U.; Frankowski, M.; Meijer, G.; von Helden, G. An experimental value for the B-lu C-H stretch mode in benzene. J. Chem. Phys. 2006, 124 (17), 171101-171104.
    • (2006) J. Chem. Phys , vol.124 , Issue.17 , pp. 171101-171104
    • Erlekam, U.1    Frankowski, M.2    Meijer, G.3    von Helden, G.4
  • 17
    • 35348937220 scopus 로고    scopus 로고
    • C-H stretching vibrational shift of benzene dimer: Consistency of experiment and calculation
    • Wang, W. Z.; Pitoňák, M.; Hobza, P. C-H stretching vibrational shift of benzene dimer: Consistency of experiment and calculation. ChemPhysChem 2007, 8 (14), 2107-2111.
    • (2007) ChemPhysChem , vol.8 , Issue.14 , pp. 2107-2111
    • Wang, W.Z.1    Pitoňák, M.2    Hobza, P.3
  • 18
    • 4243553426 scopus 로고
    • Density-Functional Exchange-Energy Approximation with Correct Asymptotic-Behavior
    • Becke, A. D. Density-Functional Exchange-Energy Approximation with Correct Asymptotic-Behavior. Phys. Rev. A 1988, 38 (6), 3098-3100.
    • (1988) Phys. Rev. A , vol.38 , Issue.6 , pp. 3098-3100
    • Becke, A.D.1
  • 19
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti Correlation-Energy Formula Into a Functional of the Electron-Density
    • Lee, C. T.; Yang, W. T.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula Into a Functional of the Electron-Density. Phys. Rev. B 1988, 37 (2), 785-789.
    • (1988) Phys. Rev. B , vol.37 , Issue.2 , pp. 785-789
    • Lee, C.T.1    Yang, W.T.2    Parr, R.G.3
  • 20
    • 0039209924 scopus 로고
    • Fully Optimized Contracted Gaussian-Basis Sets of Triple Zeta Valence Quality for Atoms Li to Kr
    • Schafer, A.; Huber, C.; Ahlrichs, R. Fully Optimized Contracted Gaussian-Basis Sets of Triple Zeta Valence Quality for Atoms Li to Kr. J. Chem. Phys. 1994, 100 (8), 5829-5835.
    • (1994) J. Chem. Phys , vol.100 , Issue.8 , pp. 5829-5835
    • Schafer, A.1    Huber, C.2    Ahlrichs, R.3
  • 21
    • 4243539377 scopus 로고
    • Electronic-Structure Calculations on Workstation Computers - the Program System Turbomole
    • Ahlrichs, R.; Bar, M.; Haser, M.; Horn, H.; Kolmel, C. Electronic-Structure Calculations on Workstation Computers - the Program System Turbomole. Chem. Phys. Lett. 1989, 162 (3), 165-169.
    • (1989) Chem. Phys. Lett , vol.162 , Issue.3 , pp. 165-169
    • Ahlrichs, R.1    Bar, M.2    Haser, M.3    Horn, H.4    Kolmel, C.5
  • 22
    • 0031285825 scopus 로고    scopus 로고
    • Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials
    • Eichkorn, K.; Weigend, F.; Treutler, O.; Ahlrichs, R. Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials. Theor. Chem. Acc. 1997, 97(1-4), 119-124.
    • (1997) Theor. Chem. Acc , vol.97 , Issue.1-4 , pp. 119-124
    • Eichkorn, K.1    Weigend, F.2    Treutler, O.3    Ahlrichs, R.4
  • 23
    • 1442336379 scopus 로고    scopus 로고
    • Fock matrix dynamics
    • Pulay, P.; Fogarasi, G. Fock matrix dynamics. Chem. Phys. Lett. 2004, 386 (4-6), 272-278.
    • (2004) Chem. Phys. Lett , vol.386 , Issue.4-6 , pp. 272-278
    • Pulay, P.1    Fogarasi, G.2
  • 24
    • 36749107785 scopus 로고
    • Molecular-Dynamics Simulations at Constant Pressure and/or Temperature
    • Andersen, H. C. Molecular-Dynamics Simulations at Constant Pressure and/or Temperature. J. Chem. Phys. 1980, 72 (4), 2384-2393.
    • (1980) J. Chem. Phys , vol.72 , Issue.4 , pp. 2384-2393
    • Andersen, H.C.1
  • 25
    • 22944477761 scopus 로고    scopus 로고
    • Anharmonic vibrational properties by a fully automated second-order perturbative approach
    • Barone, V. Anharmonic vibrational properties by a fully automated second-order perturbative approach. J. Chem. Phys. 2005, 122, 1.
    • (2005) J. Chem. Phys , vol.122 , pp. 1
    • Barone, V.1
  • 26
    • 58149272922 scopus 로고    scopus 로고
    • Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, Jr, Vreven, T, Kudin, K. N, Burant, J. C, Millam, J. M, Iyengar, S. S, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Petersson, G. A, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y, Kitao, O, Nakai, H, Klene, M, Li, X, Knox, J. E, Hratchian, H. P, Cross, J. B, Bakken, V, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyev, O, Austin, A. J, Cammi, R, Pomelli, C, Ochterski, J. W, Ayala, P. Y, Morokuma, K, Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrzewski, V. G, Dapprich, S, Daniels, A. D, Strain, M. C, Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Ortiz, J. V, Cui, Q, Baboul, A. G, Clifford, S, Cioslowski, J, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Martin, R. L, Fox, D. J, Keith, T
    • Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.: Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.: Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03; revision D.02; Gaussian, Inc.: Wallingford, CT, 2004.
  • 27
    • 0010785963 scopus 로고
    • The Rotational Spectrum, Structure and Dynamics of a Benzene Dimer
    • Arunan, E.; Gutowsky, H. S. The Rotational Spectrum, Structure and Dynamics of a Benzene Dimer. J. Chem. Phys. 1993, 98 (5), 4294-4296.
    • (1993) J. Chem. Phys , vol.98 , Issue.5 , pp. 4294-4296
    • Arunan, E.1    Gutowsky, H.S.2


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