Theoretical Study of H2...I- van der Waals Anion Complex

2005 ◽  
Vol 70 (6) ◽  
pp. 797-810 ◽  
Author(s):  
Michal Ilčin ◽  
Vladimír Lukeš ◽  
Viliam Laurinc ◽  
Stanislav Biskupič
Keyword(s):  
Interaction Energy ◽  
Energy Surface ◽  
Theoretical Study ◽  
Van Der Waals ◽  
Dispersion Forces ◽  
Physical Origin ◽  
Anion Complex ◽  
Linear Configuration ◽  
Well Depth ◽  
Hf Wave

The ab initio potential energy surface (PES) for the weak interaction of hydrogen molecule with iodine anion is presented. The surface was obtained by the supermolecular method at the MP4(SDTQ) level of theory. Our calculations indicate the van der Waals (vdW) system for the linear configuration at rH-H = 0.752 Å and R = 3.76 Å with a well depth of De = 2096 μEh. The presented PES reveals also a transition state for the perpendicular arrangement at rH-H = 0.7416 Å and R = 4.63 Å with an interaction energy of -113 μEh. The physical origin of stability of the vdW H2...I- structure with respect to the H2...X- (X = F, Cl, Br) one was analysed by the symmetry adapted perturbation theory (SAPT) based on the single determinant HF wave function. The separation of the interaction energy shows that the dispersion forces play a much more important role for the systems with Cl, Br and I than for H2...F- and their importance slightly increases in the order Cl < Br < I. The global importance of the electrostatic and the induction energies decreases in the order F > Cl > Br > I.

Theoretical Study of the vdW Complex Cd···N2

2008 ◽  
Vol 73 (10) ◽  
pp. 1357-1371 ◽  
Author(s):  
Michal Ilčin ◽  
Vladimír Lukeš ◽  
Viliam Laurinc ◽  
Stanislav Biskupič
Keyword(s):  
Ground State ◽  
Energy Surface ◽  
Theoretical Study ◽  
Van Der Waals ◽  
Nitrogen Molecule ◽  
Temperature Dependences ◽  
Bond Functions ◽  
Well Depth ◽  
Coefficient Of Diffusion ◽  
Electronic Ground

The supermolecular CCSD(T) ab initio calculations of potential energy surface for the electronic ground state of van der Waals complex formed from a cadmium atom and a nitrogen molecule are presented. Our calculations indicate the bent orientation (Jacobi coordinates are rN-N = 1.10 Å, R = 4.53 Å, angle θ = 62°) of the van der Waals (vdW) system with a well depth of De = 73.3 cm-1. This well depth was shifted to the value of 76.7 cm-1 by systematical extension of mid-bond functions. The temperature dependences of the theoretical coefficient of diffusion were evaluated from the molecular dynamics and the Enskog-Chapman theory. The theoretical values at 273 K are compared with the available experimental data.

Ab initio Study of the Li-CO van der Waals Complex

2003 ◽  
Vol 68 (1) ◽  
pp. 35-46 ◽  
Author(s):  
Vladimír Lukeš ◽  
Viliam Laurinc ◽  
Michal Ilčin ◽  
Stanislav Biskupič
Keyword(s):  
Energy Surface ◽  
Van Der Waals ◽  
Interaction Energies ◽  
Physical Origin ◽  
Coupled Clusters ◽  
Adiabatic Potential Energy Surface ◽  
Well Depth ◽  
Induction Energy ◽  
Intermolecular Perturbation Theory ◽  
Energy Components

The adiabatic potential energy surface (PES) of the Li-CO complex in the van der Waals region, described by Jacobi coordinates (r = 1.15 Å, R, Θ), was investigated using the supermolecular coupled-clusters CCSD(T) method. Our calculations indicate minima for bent arrangements. The first minimum was found on the carbon side of CO molecule at R = 5.27 Å (Θ = 50.7°) with a well depth of De = -167.2 μEh. The second minimum is indicated at R = 5.35 Å (Θ = 148.7°) with a well depth of De = -121.9 μEh. The saddle point is localised at θ = 111.5° and R = 5.35 Å. The physical origin of the weak interaction studied was analysed by the intermolecular perturbation theory based on the single determinant UHF wave function. The separation of the interaction energies shows that the locations of the predicted stable bent structures are primarily determined by the anisotropy of the repulsive Heitler-London exchange penetration and attractive dispersion and induction energy components.

A theoretical study on acetylene dimer, acetylene-s-tetrazine and acetylene-benzene associates

1988 ◽  
Vol 53 (11) ◽  
pp. 2495-2502 ◽  
Author(s):  
Helena Petrusová ◽  
Zdeněk Havlas ◽  
Pavel Hobza ◽  
Rudolf Zahradník
Keyword(s):  
Potential Energy ◽  
Interaction Energy ◽  
Theoretical Study ◽  
Van Der Waals ◽  
Basis Set ◽  
Dispersion Energy ◽  
Basis Set Superposition Error ◽  
Van Der Waals Molecules ◽  
Hartree Fock ◽  
Stabilization Energies

Stabilization energies for the title van der Waals molecules were calculated for various mutual orientations of the subsystems. The interaction energy was expressed as a sum of three contributions: the Hartree-Fock interaction energy, the basis set superposition error and the dispersion energy. The potential energy minima represent reasonably good estimates of the structures of the van der Waals molecules.

Nature of interaction energy anisotropy in the Li(2S)–HF (˜X1Σ+) van der Waals complex. A theoretical study

2003 ◽  
Vol 109 (6) ◽  
pp. 316-325 ◽  
Author(s):  
Vladimır Lukeš ◽  
Martina Bittererová ◽  
Stanislav Biskupič ◽  
Viliam Laurinc
Keyword(s):  
Interaction Energy ◽  
Theoretical Study ◽  
Van Der Waals ◽  
Van Der Waals Complex ◽  
Energy Anisotropy

Theoretical study of hydrogen bonding interactions in substituted nitroxide radicals

2021 ◽  
Author(s):  
Thufail M. Ismail ◽  
Neetha Mohan ◽  
P. K. Sajith
Keyword(s):  
Hydrogen Bonding ◽  
Interaction Energy ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Nitroxide Radicals ◽  
Hydrogen Bonding Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Interaction energy (Eint) of hydrogen bonded complexes of nitroxide radicals can be assessed in terms of the deepest minimum of molecular electrostatic potential (Vmin).

scholarly journals Transport and Roaming on the Double van der Waals Potential Energy Surface

2021 ◽  
pp. 105917
Author(s):  
Francisco Gonzalez Montoya ◽  
Víctor J. García-Garrido ◽  
Broncio Aguilar-Sanjuan ◽  
Stephen Wiggins
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Van Der Waals

Theoretical study of the Cl(2P) + SiH4 reaction: Global potential energy surface and product pair-correlated distributions. Comparison with experiment.

2021 ◽  
Author(s):  
J. Espinosa-Garcia ◽  
Jose Carlos Corchado
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Study ◽  
Title Reaction ◽  
Comparison With Experiment ◽  
Explicitly Correlated ◽  
High Level ◽  
First Time ◽  
Product Pair

For the theoretical study of the title reaction, an analytical full-dimensional potential energy surface named PES-2021 was developed for the first time, by fitting high-level explicitly-correlated ab initio data. This...

Sign in / Sign up

Export Citation Format

Share Document