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.

On the strength and nature of intermolecular X···O interactions in CF2ClBr−O3 complexes (X = F, Cl, Br): an ab initio investigation

2014 ◽  
Vol 92 (1) ◽  
pp. 33-39 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Mohammad Solimannejad
Keyword(s):  
Ab Initio ◽  
Electron Density ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Dispersion Effects ◽  
Electrostatic Contribution ◽  
Surface Electrostatic Potentials ◽  
Density Analysis ◽  
Stabilization Energies ◽  
Electron Density Analysis

Ab initio calculations were realized to analyze the existence of intermolecular X···O interactions in bromochlorodifluoromethane (CF2ClBr) complexes with ozone, where X = F, Cl, and Br. These calculations have been carried out using MP2 and CCSD(T) methods, through analysis of surface electrostatic potentials V(r), intermolecular interaction energies, and electron density analysis. Coupled cluster (CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVTZ) calculations indicate that the stabilization energies for the CF2ClBr−O3 complexes lie in the range between –3.9 and –7.7 kJ/mol. The characteristic of X···O interactions has been identified in terms of the electron density analysis within the quantum theory of atoms in molecules. Energy decomposition analysis shows that the attractive nature of the X···O interactions within the title complexes is chiefly due to dispersion effects, but electrostatic contribution also plays an important role.

scholarly journals Interactions in Model Ionic Dyads and Triads Containing Tetrel Atoms

Molecules ◽  
2020 ◽  
Vol 25 (18) ◽  
pp. 4197
Author(s):  
Sean A. C. McDowell ◽  
Ruijing Wang ◽  
Qingzhong Li
Keyword(s):  
Ab Initio ◽  
Computational Methods ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Electrostatic Forces

The interactions in model ionic YTX3···Z (Y = NC, F, Cl, Br; X = F, Cl, Br, Z = F−, Cl−, Br−, Li+) dyads containing the tetrel atoms, T = C, Si, Ge, were studied using ab initio computational methods, including an energy decomposition analysis, which found that the YTX3 molecules were stabilized by both anions (via tetrel bonding) and cations (via polarization). For the tetrel-bonded dyads, both the electrostatic and polarization forces make comparable contributions to the binding in the C-containing dyads, whereas, electrostatic forces are by far the largest contributor to the binding in the Si- and Ge-containing analogues. Model metastable Li+···NCTCl3···F− (T = C, Si, Ge) triads were found to be lower in energy than the combined energy of the Li+ + NCTCl3 + F− fragments. The pair energies and cooperative energies for these highly polar triads were also computed and discussed.

DENSITY FUNCTIONAL THEORY STUDY OF THE INTERACTION BETWEEN 3-NITRO-1,2,4-TRIAZOLE-5-ONE AND WATER

2005 ◽  
Vol 04 (03) ◽  
pp. 849-856 ◽  
Author(s):  
GUO-YONG FANG ◽  
LI-NA XU ◽  
XIN-GEN HU ◽  
XIN-HUA LI ◽  
HE-MING XIAO ◽  
...  
Keyword(s):  
Intermolecular Interaction ◽  
Density Functional ◽  
Vibrational Analysis ◽  
Zero Point ◽  
Dft Method ◽  
Basis Set ◽  
Statistical Thermodynamic ◽  
Intermolecular Interaction Energy ◽  
Point Energy ◽  
Basis Set Superposition Error

Three fully optimized geometries of 3-nitro-1,2,4-triazol-5-one (NTO)-H2O complexes have been obtained with density function theory (DFT) method at the B3LYP/6-311++G** level. The intermolecular interaction energy is calculated with zero point energy (ZPE) correction and basis set superposition error (BSSE) correction. The greatest corrected intermolecular interaction of the NTO–H2O complexes is -30.14 KJ/mol. Electrons in complex systems transfer from H2O to NTO . The strong hydrogen bonds contribute to the interaction energies dominantly. Natural bond orbital (NBO) analysis is performed to reveal the origin of the interaction. Based on the vibrational analysis, the changes of thermodynamic properties from the monomer to complexes with the temperature ranging from 200 K to 800 K have been obtained using the statistical thermodynamic method. It is found that three NTO –water complexes can be produced spontaneously from NTO and H2O at lower temperature.

scholarly journals Direct estimate of the internal π-donation to the carbene centre within N-heterocyclic carbenes and related molecules

2015 ◽  
Vol 11 ◽  
pp. 2727-2736 ◽  
Author(s):  
Diego M Andrada ◽  
Nicole Holzmann ◽  
Thomas Hamadi ◽  
Gernot Frenking
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Decomposition Analysis ◽  
Heterocyclic Carbenes ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Direct Estimate ◽  
Functional Theory ◽  
Bonding Analysis

Fifteen cyclic and acylic carbenes have been calculated with density functional theory at the BP86/def2-TZVPP level. The strength of the internal X→p(π) π-donation of heteroatoms and carbon which are bonded to the C(II) atom is estimated with the help of NBO calculations and with an energy decomposition analysis. The investigated molecules include N-heterocyclic carbenes (NHCs), the cyclic alkyl(amino)carbene (cAAC), mesoionic carbenes and ylide-stabilized carbenes. The bonding analysis suggests that the carbene centre in cAAC and in diamidocarbene have the weakest X→p(π) π-donation while mesoionic carbenes possess the strongest π-donation.

On basis set superposition error corrected stabilization energies for large n-body clusters

2011 ◽  
Vol 135 (13) ◽  
pp. 134118 ◽  
Author(s):  
Katarzyna Walczak ◽  
Joachim Friedrich ◽  
Michael Dolg
Keyword(s):  
Basis Set ◽  
Basis Set Superposition Error ◽  
Large N ◽  
Stabilization Energies
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