Modeling of the Three-Body Effects in the Neutral Trimers in the Quartet State by ab initio Calculations. H3, Na3, and Na2B

2003 ◽  
Vol 68 (3) ◽  
pp. 587-626 ◽  
Author(s):  
Jacek Jakowski ◽  
Grzegorz Chałasiński ◽  
Małgorzata M. Szczęśniak ◽  
Slawomir M. Cybulski
Keyword(s):  
Ab Initio ◽  
Body Part ◽  
Basis Set ◽  
Exchange Term ◽  
Quartet State ◽  
Basis Set Superposition Error ◽  
Moller Plesset ◽  
Anisotropic Contribution ◽  
Counterpoise Method ◽  
Three Body

The Na2B, Na3, and H3 trimers in the lowest quartet states were studied by ab initio methods, using both the supermolecular approach and the intermolecular Møller-Plesset perturbation theory. Partitioning of the nonadditive contribution into the orientational two-body part and the genuine three-body part was proposed. The lowest quartet state of the Na3 trimer and all the three lowest quartet states of the Na2B trimer are bound, and the forms of these clusters are essentially determined by two-body forces. In the case of the Na2B trimer the orientational two-body nonadditivity proved to be crucial. In addition, in the title metal trimers, in the region of the van der Waals minima, the genuine nonadditivity is very important, and amounts to 30% in Na2B and up to 70% in Na3. The leading nonadditive term is the triple-exchange Heitler-London exchange term. For triangular arrangements it considerably enhances the total stabilization. The single-exchange term and the SCF deformation play only a secondary role. The dispersion nonadditivity is negligible. The isotropic part of the basis set superposition error (BSSE) is large and must be corrected by the counterpoise method. The anisotropic contribution to BSSE is practically negligible.

scholarly journals Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: Dispersion, induction, and basis set superposition error

2012 ◽  
Vol 137 (13) ◽  
pp. 134109 ◽  
Author(s):  
Dipankar Roy ◽  
Mateusz Marianski ◽  
Neepa T. Maitra ◽  
J. J. Dannenberg
Keyword(s):  
Ab Initio ◽  
Basis Set ◽  
Ab Initio Methods ◽  
Basis Set Superposition Error

Microsolvation of CH+ in helium: An ab initio study

2016 ◽  
Vol 15 (02) ◽  
pp. 1650018
Author(s):  
Mohammad Solimannejad ◽  
Behnia Sadat Mirhoseini ◽  
Mehdi D. Esrafili
Keyword(s):  
Ab Initio ◽  
Decomposition Analysis ◽  
Zero Point ◽  
Basis Set ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Point Energy ◽  
Basis Set Superposition Error ◽  
Polarization Effects ◽  
Stabilization Energies

In the present study, microsolvation and interaction of the CH[Formula: see text] cation with He[Formula: see text] clusters are investigated by means of ab initio calculations at MP2/aug-cc-pVTZ and QCISD/aug-cc-pVTZ levels. Stabilization energies of the studied complexes including basis set superposition error (BSSE) and zero point energy (ZPE) corrections are in the range of [Formula: see text][Formula: see text]kJ/mol and [Formula: see text][Formula: see text]kJ/mol. A good linear correlation is found between the stabilization energy and stretching frequency shift ([Formula: see text]) in the studied complexes. According to energy decomposition analysis, it is found that polarization effects are the major source of the attraction in these complexes.

scholarly journals Intermolecular Lennard-Jones (22-11)Potential Energy Surface in Dimer of N8 Cubane Cluster

2017 ◽  
Vol 59 (2) ◽  
Author(s):  
Jamshid Najafpour
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Density Functional ◽  
Energy Surface ◽  
Separation Distance ◽  
Basis Set ◽  
Intermolecular Potential ◽  
Basis Set Superposition Error ◽  
Lennard Jones

<p>We have calculated the intermolecular potential energy surface (IPES) of the dimer of cubic N8 cluster using <em>ab initio </em>and the density functional theory (DFT) calculations. The <em>ab initio </em>(HF/3- 21G(d)) and DFT (B3LYP/6-31G(d) and aug-cc-pVDZ) calculations were performed for two relative orientations of N8-N8 system as a function of separation distance between the centers of cubic N8 clusters. In this research, the IPES, <em>U</em>(<em>r</em>), of the N8-N8 system is studied, where the edge of N8 approaches to face or edge of the other considered N8. Then, the Lennard-Jones (12-6) and (22-11) adjustable parameters are fitted to the computed interaction energies for edge-face and edge-edge orientations. In this research for the first time, the IPESs proportionated to the Lennard-Jones (22-11) potential are derived that are compatible with the computed IPES curves. Assuming a set of Lennard-Jones parameters, the second virial coefficients are obtained for the N8-N8 complex at a temperature range of 298 to 1000 K. Both the corrected and uncorrected basis set superposition error (BSSE) results are presented confirming the significance of including BSSE corrections.</p>

scholarly journals Halogen Interactions in Halogenated Oxindoles: Crystallographic and Computational Investigations of Intermolecular Interactions

Molecules ◽  
2021 ◽  
Vol 26 (18) ◽  
pp. 5487
Author(s):  
Rodrigo A. Lemos Silva ◽  
Demetrio A. da Silva Filho ◽  
Megan E. Moberg ◽  
Ted M. Pappenfus ◽  
Daron E. Janzen
Keyword(s):  
Interaction Energy ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Basis Set ◽  
Interaction Energies ◽  
Functional Theory ◽  
Basis Set Superposition Error ◽  
Reduced Density Gradient ◽  
Moller Plesset ◽  
Reduced Density

X-ray structural determinations and computational studies were used to investigate halogen interactions in two halogenated oxindoles. Comparative analyses of the interaction energy and the interaction properties were carried out for Br···Br, C-H···Br, C-H···O and N-H···O interactions. Employing Møller–Plesset second-order perturbation theory (MP2) and density functional theory (DFT), the basis set superposition error (BSSE) corrected interaction energy (Eint(BSSE)) was determined using a supramolecular approach. The Eint(BSSE) results were compared with interaction energies obtained by Quantum Theory of Atoms in Molecules (QTAIM)-based methods. Reduced Density Gradient (RDG), QTAIM and Natural bond orbital (NBO) calculations provided insight into possible pathways for the intermolecular interactions examined. Comparative analysis employing the electron density at the bond critical points (BCP) and molecular electrostatic potential (MEP) showed that the interaction energies and the relative orientations of the monomers in the dimers may in part be understood in light of charge redistribution in these two compounds.

The nature of the SCF basis set superposition error. Application of the indirect counterpoise method in polyatomic van der Waals molecules

1988 ◽  
Vol 127 (1-3) ◽  
pp. 65-71 ◽  
Author(s):  
S. Tolosa ◽  
J.J. Esperilla ◽  
J. Espinosa ◽  
F.J.Olivares del Valle
Keyword(s):  
Van Der Waals ◽  
Basis Set ◽  
Basis Set Superposition Error ◽  
Van Der Waals Molecules ◽  
Counterpoise Method

AB INITIO CALCULATIONS OF INTERMOLECULAR INTERACTION POTENTIALS OF FULLERENE-FRAGMENTS SYSTEMS

2005 ◽  
Vol 04 (01) ◽  
pp. 49-58 ◽  
Author(s):  
YUKIUMI KITA ◽  
KEI WAKO ◽  
ISAMU OKADA ◽  
MASANORI TACHIKAWA
Keyword(s):  
Ab Initio ◽  
Intermolecular Interaction ◽  
Correlation Energy ◽  
Basis Set ◽  
Basis Sets ◽  
Cubic Phase ◽  
Molecular Orbital Calculations ◽  
Interaction Potentials ◽  
Basis Set Superposition Error ◽  
Intermolecular Distances

We have performed the ab initio molecular orbital calculations for combinations of the fullerene-fragments as the models of the nonbonding interaction of C 60 dimer at the preferred configurations in the simple cubic phase. The intermolecular interaction potentials have been calculated using several basis sets with MP2 level of the electron correlation energy and the basis set superposition error correction. The strong dispersion attractions that is dominant in the van der Waals interaction has been found for the combinations of the fullerene-fragments. The equilibrium intermolecular distances obtained are in good agreement with the corresponding experimental value. The repulsive region of the intermolecular interaction calculated by ab initio method is found to be express by an atom–atom interaction potential with an anisotropic exponential type repulsive term, which is less steep than the conventional Lennard–Jones type potential.

Interaction of Ia and IIa group cations with the guanine site in cytosine-guanine nucleic acid base pair: an ab initio Hartree Fock study in the absence of basis set superposition error

2000 ◽  
Vol 24 (3-4) ◽  
pp. 341-349 ◽  
Author(s):  
Antonino Famulari ◽  
Federico Moroni ◽  
Maurizio Sironi ◽  
Mario Raimondi
Keyword(s):  
Nucleic Acid ◽  
Ab Initio ◽  
Base Pair ◽  
Basis Set ◽  
Acid Base ◽  
Basis Set Superposition Error ◽  
Hartree Fock ◽  
Nucleic Acid Base
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