Journal ArticleDOI
Energy profile of the interconversion path between T-shape and slipped-parallel benzene dimers
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In this article, the energy profile of the interconversion path between the T-shape and slipped-parallel dimers has been studied by high level ab initio calculations, and the calculated CCSD(T) level energy profile has shown that the potential is very flat and the inter-conversion barrier height is very small.Abstract:
The energy profile of the interconversion path between the T-shape and slipped-parallel dimers has been studied by high level ab initio calculations. The CCSD(T) (coupled cluster calculation with single and double substitutions with noniterative triple excitations) interaction energy at the basis set limit has been estimated from the MP2 (the second-order Moller–Plesset calculation) interaction energy near the basis set limit and the CCSD(T) correction term using the 6-311G* basis set. The calculated CCSD(T) level energy profile has shown that the potential is very flat and the interconversion barrier height is very small (around 0.2 kcal/mol). The MP2 calculations using large basis sets near the basis set limit considerably overestimate the attraction of the slipped-parallel dimer, which indicates the importance of higher level electron correlation correction for studying the potential energy surface of the benzene dimer.read more
Citations
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High-Accuracy Quantum Mechanical Studies of π−π Interactions in Benzene Dimers
TL;DR: In this article, the binding energy of substituted benzene dimers has been investigated in terms of their strength, geometrical dependence, substituent effects, or fundamental physical nature.
Journal ArticleDOI
Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer: Sandwich, T-Shaped, and Parallel-Displaced Configurations
TL;DR: In this paper, state-of-the-art electronic structure theory has been applied to generate potential energy curves for the sandwich, T-shaped, and parallel-displaced configurations of the simplest prototype of aromas.
Journal ArticleDOI
Understanding of assembly phenomena by aromatic-aromatic interactions: benzene dimer and the substituted systems.
TL;DR: The presence of substituents on the aromatic ring, irrespective of their electron withdrawing or donating nature, leads to an increase in the binding energy, and the displaced-stacked conformations are more stabilized than the T-shaped conformers, which explains the wide prevalence of displaced stacked structures in organic crystals.
Journal ArticleDOI
Surface chemistry of porphyrins and phthalocyanines
TL;DR: The surface chemistry of porphyrins, phthalocyanines, their metal complexes, and related compounds, with particular focus on chemical reactions at solid/vacuum interfaces, is discussed in this paper.
Journal ArticleDOI
Intermolecular charge transfer between heterocyclic oligomers. Effects of heteroatom and molecular packing on hopping transport in organic semiconductors.
TL;DR: A multivariate, systematic analysis of bandwidth as a function of intermolecular orientations is undertaken for a series of oligo heterocycles, revealing that bandwidths and intrinsic mobilities of holes and electrons in conjugated oligoheterocycles can be quite comparable.
References
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Journal ArticleDOI
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
TL;DR: In this paper, a direct difference method for the computation of molecular interactions has been based on a bivariational transcorrelated treatment, together with special methods for the balancing of other errors.
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Note on an Approximation Treatment for Many-Electron Systems
Chr. Møller,Milton S. Plesset +1 more
TL;DR: In this article, a perturbation theory for treating a system of n electrons in which the Hartree-Fock solution appears as the zero-order approximation was developed, and it was shown by this development that the first order correction for the energy and the charge density of the system is zero.
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The nature of .pi.-.pi. interactions
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Quadratic configuration interaction. A general technique for determining electron correlation energies
TL;DR: In this article, a general procedure for calculation of the electron correlation energy, starting from a single Hartree-Fock determinant, is introduced, and the relation of this method to coupled-cluster (CCSD) theory is discussed.
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MP2 energy evaluation by direct methods
TL;DR: In this paper, an efficient algorithm for evaluating the second-order Moller-Plesset (MP2) energy directly from two-electron integrals in the atomic orbital basis, i.e., the integrals are not stored.