Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes
Abstract
Our purpose is to identify a computational level sufficiently dependable and affordable to assess trends in the interaction of a variety of radical or closed shell unsaturated hydrocarbons A adsorbed on soot platelet models B. These systems, of environmental interest, would unavoidably have rather large sizes, thus prompting to explore in this paper the performances of relatively lowlevel computational methods and compare them with higherlevel reference results. To this end, the interaction of three complexes between nonpolar species, vinyl radical, ethyne, or ethene (A) with benzene (B) is studied, since these species, involved themselves in growth processes of polycyclic aromatic hydrocarbons (PAHs) and soot particles, are small enough to allow highlevel reference calculations of the interaction energy ΔE{sub AB}. Counterpoisecorrected interaction energies ΔE{sub AB} are used at all stages. (1) Density Functional Theory (DFT) unconstrained optimizations of the A−B complexes are carried out, using the B3LYPD, ωB97XD, and M062X functionals, with six basis sets: 631G(d), 6311 (2d,p), and 6311++G(3df,3pd); augccpVDZ and augccpVTZ; N07T. (2) Then, unconstrained optimizations by MøllerPlesset second order Perturbation Theory (MP2), with each basis set, allow subsequent single point Coupled Cluster Singles Doubles and perturbative estimate of the Triples energy computations with the same basis sets [CCSD(T)//MP2].more »
 Authors:
 Dipartimento di Chimica, Università di Torino, Corso Massimo D’Azeglio 48, I10125 Torino (Italy)
 Scuola Normale Superiore, Piazza dei Cavalieri 7, I56126, Pisa (Italy)
 Dipartimento di Ingegneria Chimica, dei Materiali e della Produzione Industriale, Università di Napoli “Federico II,” Via Cintia, 80126 Napoli (Italy)
 Dipartimento di Scienze Chimiche, Università di Napoli “Federico II,” Complesso Universitario di Monte Sant’Angelo, Via Cintia, I80126 Napoli (Italy)
 Publication Date:
 OSTI Identifier:
 22253231
 Resource Type:
 Journal Article
 Resource Relation:
 Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 24; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ACETYLENE; BENZENE; DENSITY FUNCTIONAL METHOD; ETHYLENE; INTERACTIONS; PERTURBATION THEORY; POLYCYCLIC AROMATIC HYDROCARBONS; STABILITY; VAN DER WAALS FORCES; VINYL RADICALS
Citation Formats
Maranzana, Andrea, Email: andrea.maranzana@unito.it, Email: anna.giordana@hotmail.com, Email: vincenzo.barone@sns.it, Email: mauro.causa@unina.it, Email: mipavone@unina.it, Giordana, Anna, Email: andrea.maranzana@unito.it, Email: anna.giordana@hotmail.com, Email: vincenzo.barone@sns.it, Email: mauro.causa@unina.it, Email: mipavone@unina.it, Indarto, Antonius, Email: antonius.indarto@che.itb.ac.id, Tonachini, Glauco, Email: glauco.tonachini@unito.it, Barone, Vincenzo, Email: andrea.maranzana@unito.it, Email: anna.giordana@hotmail.com, Email: vincenzo.barone@sns.it, Email: mauro.causa@unina.it, Email: mipavone@unina.it, Causà, Mauro, Email: andrea.maranzana@unito.it, Email: anna.giordana@hotmail.com, Email: vincenzo.barone@sns.it, Email: mauro.causa@unina.it, Email: mipavone@unina.it, and Pavone, Michele, Email: andrea.maranzana@unito.it, Email: anna.giordana@hotmail.com, Email: vincenzo.barone@sns.it, Email: mauro.causa@unina.it, Email: mipavone@unina.it. Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes. United States: N. p., 2013.
Web. doi:10.1063/1.4846295.
Maranzana, Andrea, Email: andrea.maranzana@unito.it, Email: anna.giordana@hotmail.com, Email: vincenzo.barone@sns.it, Email: mauro.causa@unina.it, Email: mipavone@unina.it, Giordana, Anna, Email: andrea.maranzana@unito.it, Email: anna.giordana@hotmail.com, Email: vincenzo.barone@sns.it, Email: mauro.causa@unina.it, Email: mipavone@unina.it, Indarto, Antonius, Email: antonius.indarto@che.itb.ac.id, Tonachini, Glauco, Email: glauco.tonachini@unito.it, Barone, Vincenzo, Email: andrea.maranzana@unito.it, Email: anna.giordana@hotmail.com, Email: vincenzo.barone@sns.it, Email: mauro.causa@unina.it, Email: mipavone@unina.it, Causà, Mauro, Email: andrea.maranzana@unito.it, Email: anna.giordana@hotmail.com, Email: vincenzo.barone@sns.it, Email: mauro.causa@unina.it, Email: mipavone@unina.it, & Pavone, Michele, Email: andrea.maranzana@unito.it, Email: anna.giordana@hotmail.com, Email: vincenzo.barone@sns.it, Email: mauro.causa@unina.it, Email: mipavone@unina.it. Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes. United States. doi:10.1063/1.4846295.
Maranzana, Andrea, Email: andrea.maranzana@unito.it, Email: anna.giordana@hotmail.com, Email: vincenzo.barone@sns.it, Email: mauro.causa@unina.it, Email: mipavone@unina.it, Giordana, Anna, Email: andrea.maranzana@unito.it, Email: anna.giordana@hotmail.com, Email: vincenzo.barone@sns.it, Email: mauro.causa@unina.it, Email: mipavone@unina.it, Indarto, Antonius, Email: antonius.indarto@che.itb.ac.id, Tonachini, Glauco, Email: glauco.tonachini@unito.it, Barone, Vincenzo, Email: andrea.maranzana@unito.it, Email: anna.giordana@hotmail.com, Email: vincenzo.barone@sns.it, Email: mauro.causa@unina.it, Email: mipavone@unina.it, Causà, Mauro, Email: andrea.maranzana@unito.it, Email: anna.giordana@hotmail.com, Email: vincenzo.barone@sns.it, Email: mauro.causa@unina.it, Email: mipavone@unina.it, and Pavone, Michele, Email: andrea.maranzana@unito.it, Email: anna.giordana@hotmail.com, Email: vincenzo.barone@sns.it, Email: mauro.causa@unina.it, Email: mipavone@unina.it. 2013.
"Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes". United States.
doi:10.1063/1.4846295.
@article{osti_22253231,
title = {Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes},
author = {Maranzana, Andrea, Email: andrea.maranzana@unito.it, Email: anna.giordana@hotmail.com, Email: vincenzo.barone@sns.it, Email: mauro.causa@unina.it, Email: mipavone@unina.it and Giordana, Anna, Email: andrea.maranzana@unito.it, Email: anna.giordana@hotmail.com, Email: vincenzo.barone@sns.it, Email: mauro.causa@unina.it, Email: mipavone@unina.it and Indarto, Antonius, Email: antonius.indarto@che.itb.ac.id and Tonachini, Glauco, Email: glauco.tonachini@unito.it and Barone, Vincenzo, Email: andrea.maranzana@unito.it, Email: anna.giordana@hotmail.com, Email: vincenzo.barone@sns.it, Email: mauro.causa@unina.it, Email: mipavone@unina.it and Causà, Mauro, Email: andrea.maranzana@unito.it, Email: anna.giordana@hotmail.com, Email: vincenzo.barone@sns.it, Email: mauro.causa@unina.it, Email: mipavone@unina.it and Pavone, Michele, Email: andrea.maranzana@unito.it, Email: anna.giordana@hotmail.com, Email: vincenzo.barone@sns.it, Email: mauro.causa@unina.it, Email: mipavone@unina.it},
abstractNote = {Our purpose is to identify a computational level sufficiently dependable and affordable to assess trends in the interaction of a variety of radical or closed shell unsaturated hydrocarbons A adsorbed on soot platelet models B. These systems, of environmental interest, would unavoidably have rather large sizes, thus prompting to explore in this paper the performances of relatively lowlevel computational methods and compare them with higherlevel reference results. To this end, the interaction of three complexes between nonpolar species, vinyl radical, ethyne, or ethene (A) with benzene (B) is studied, since these species, involved themselves in growth processes of polycyclic aromatic hydrocarbons (PAHs) and soot particles, are small enough to allow highlevel reference calculations of the interaction energy ΔE{sub AB}. Counterpoisecorrected interaction energies ΔE{sub AB} are used at all stages. (1) Density Functional Theory (DFT) unconstrained optimizations of the A−B complexes are carried out, using the B3LYPD, ωB97XD, and M062X functionals, with six basis sets: 631G(d), 6311 (2d,p), and 6311++G(3df,3pd); augccpVDZ and augccpVTZ; N07T. (2) Then, unconstrained optimizations by MøllerPlesset second order Perturbation Theory (MP2), with each basis set, allow subsequent single point Coupled Cluster Singles Doubles and perturbative estimate of the Triples energy computations with the same basis sets [CCSD(T)//MP2]. (3) Based on an additivity assumption of (i) the estimated MP2 energy at the complete basis set limit [E{sub MP2/CBS}] and (ii) the higherorder correlation energy effects in passing from MP2 to CCSD(T) at the augccpVTZ basis set, ΔE{sub CCMP}, a CCSD(T)/CBS estimate is obtained and taken as a computational energy reference. At DFT, variations in ΔE{sub AB} with basis set are not large for the title molecules, and the three functionals perform rather satisfactorily even with rather small basis sets [631G(d) and N07T], exhibiting deviation from the computational reference of less than 1 kcal mol{sup −1}. The zeropoint vibrational energy corrected estimates Δ(E{sub AB}+ZPE), obtained with the three functionals and the 631G(d) and N07T basis sets, are compared with experimental D{sub 0} measures, when available. In particular, this comparison is finally extended to the naphthalene and coronene dimers and to three π−π associations of different PAHs (R, made by 10, 16, or 24 C atoms) and P (80 C atoms)},
doi = {10.1063/1.4846295},
journal = {Journal of Chemical Physics},
number = 24,
volume = 139,
place = {United States},
year = 2013,
month =
}

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