Theoretical study of hydrogen bonds between acetylene and selected proton donor systems

A. Bende, A. Vibók, G. Halász, S. Suhai

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

The equilibrium structures, the binding energies, and the second-order, energy components of a series of hydrogen-bonded complexes involving acetylene are' studied. The strength of the binding energy of the selected systems (HP ... HCCH, HCl... HCCH, HCN ... HCCH, and HCCH ... HCCH) was different, ranging from a very weak interaction to a strong interaction. Calculations have been carried out at both the Hartree-Fock and correlated (second-order Møller-Plesset perturbation theory.) levels of theory, using several different basis sets [6-31G(d,p), 6-311G(d,p), 6-31G++(d,p), 6-311G++(d,p), 6-31 + +G(2d,2p) and 6-311+ +G(2d,2p)]. The widely used a posteriori Boys-Bernardi counterpoise (CP) correction scheme has been compared with the a priori CHA/CE, CHA-MP2, and CHA-PT2 methods, using the chemical Hamiltonian approach (CHA). The results show that at both levels the CP and the appropriate CHA results are very close to each other. Only the monomer-based CHA-PT2 theory gives slightly overcorrected results, reflecting that the charge transfer and polarization effects are not taken into account in this method up to second order. We have also applied our earlier developed energy decomposition scheme in order to decompose the second-order energy contribution into different physically meaningful components. The results show that at large and intermediate intermolecular distances, the second-order intermolecular contribution is almost equal to the sum of different physically meaningful components (e.g., polarization, charge transfer, dispersion), while at shorter distances the slightly strong overlap effects fairly disturb this simple additivity.

Original languageEnglish
Pages (from-to)186-200
Number of pages15
JournalInternational Journal of Quantum Chemistry
Volume101
Issue number2
DOIs
Publication statusPublished - Jan 15 2005

Fingerprint

Hamiltonians
Acetylene
acetylene
Protons
Hydrogen bonds
hydrogen bonds
protons
binding energy
charge transfer
polarization
Binding energy
energy
Charge transfer
monomers
perturbation theory
Polarization
decomposition
hydrogen
Hydrogen
Monomers

Keywords

  • Basis set superposition error
  • Chemical hamiltonian approach
  • Intermolecular interactions
  • Intermolecular perturbation theory

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Theoretical study of hydrogen bonds between acetylene and selected proton donor systems. / Bende, A.; Vibók, A.; Halász, G.; Suhai, S.

In: International Journal of Quantum Chemistry, Vol. 101, No. 2, 15.01.2005, p. 186-200.

Research output: Contribution to journalArticle

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AU - Halász, G.

AU - Suhai, S.

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N2 - The equilibrium structures, the binding energies, and the second-order, energy components of a series of hydrogen-bonded complexes involving acetylene are' studied. The strength of the binding energy of the selected systems (HP ... HCCH, HCl... HCCH, HCN ... HCCH, and HCCH ... HCCH) was different, ranging from a very weak interaction to a strong interaction. Calculations have been carried out at both the Hartree-Fock and correlated (second-order Møller-Plesset perturbation theory.) levels of theory, using several different basis sets [6-31G(d,p), 6-311G(d,p), 6-31G++(d,p), 6-311G++(d,p), 6-31 + +G(2d,2p) and 6-311+ +G(2d,2p)]. The widely used a posteriori Boys-Bernardi counterpoise (CP) correction scheme has been compared with the a priori CHA/CE, CHA-MP2, and CHA-PT2 methods, using the chemical Hamiltonian approach (CHA). The results show that at both levels the CP and the appropriate CHA results are very close to each other. Only the monomer-based CHA-PT2 theory gives slightly overcorrected results, reflecting that the charge transfer and polarization effects are not taken into account in this method up to second order. We have also applied our earlier developed energy decomposition scheme in order to decompose the second-order energy contribution into different physically meaningful components. The results show that at large and intermediate intermolecular distances, the second-order intermolecular contribution is almost equal to the sum of different physically meaningful components (e.g., polarization, charge transfer, dispersion), while at shorter distances the slightly strong overlap effects fairly disturb this simple additivity.

AB - The equilibrium structures, the binding energies, and the second-order, energy components of a series of hydrogen-bonded complexes involving acetylene are' studied. The strength of the binding energy of the selected systems (HP ... HCCH, HCl... HCCH, HCN ... HCCH, and HCCH ... HCCH) was different, ranging from a very weak interaction to a strong interaction. Calculations have been carried out at both the Hartree-Fock and correlated (second-order Møller-Plesset perturbation theory.) levels of theory, using several different basis sets [6-31G(d,p), 6-311G(d,p), 6-31G++(d,p), 6-311G++(d,p), 6-31 + +G(2d,2p) and 6-311+ +G(2d,2p)]. The widely used a posteriori Boys-Bernardi counterpoise (CP) correction scheme has been compared with the a priori CHA/CE, CHA-MP2, and CHA-PT2 methods, using the chemical Hamiltonian approach (CHA). The results show that at both levels the CP and the appropriate CHA results are very close to each other. Only the monomer-based CHA-PT2 theory gives slightly overcorrected results, reflecting that the charge transfer and polarization effects are not taken into account in this method up to second order. We have also applied our earlier developed energy decomposition scheme in order to decompose the second-order energy contribution into different physically meaningful components. The results show that at large and intermediate intermolecular distances, the second-order intermolecular contribution is almost equal to the sum of different physically meaningful components (e.g., polarization, charge transfer, dispersion), while at shorter distances the slightly strong overlap effects fairly disturb this simple additivity.

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