Add to ORKGAuthor Institution: Department of Chemistry, Washington State University; Environmental Molecular Sciences laboratory, Pacific Northwest National LaboratoryUsing correlation consistent basis sets and advanced methods for treating electron correlation, it is possible to the equilibrium binding energy and structure of hydrogen bonded species to accuracies of tenths of a kcal/mol and a few milli{\AA}ngstroms. We discuss the application of these techniques to the HF and HCl dimers. Comparisons to recent experimentally-derived potentials will be made
Author Institution: Department of Chemistry, The Ohio State UniversityThe hydrogen bond energy of th...
The dissociation energies of the hydrogen-bonded complexes, (HF) 2 and (HCl)2, have been obtained fr...
A number of hydrogen-bond related quantities-geometries, interaction energies, dipole moments, dip...
The accuracy of various levels of theory in calculating the properties of hydrogen bonded systems i...
Author Institution: Department of Chemistry, Washington State University; Environmental Molecular Sc...
The equilibrium structure of the hydrogen bonded complex H2O HF has been calculated ab initio using ...
The formalism based on the total energy bifunctional (E[rhoI,rhoII]) is used to derive interaction e...
The title complexes are studied by ab initio methods using double-ζ basis sets augmented by diffuse ...
67 p.Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 1983.The effects of electron correl...
$^{1}$P. R. Bunker, P. Jensen, A. Karpfen, M. Kofranck, and H. Lischka J. Chem. Phys. in press.Autho...
The intermolecular quadratic stretching force constants kcalc.σ of a series of hydrogen-bonded and h...
This thesis reports some quantum chemical calculations directed at elucidating principles useful fo...
The nine H-bonded dimers of NH3, OH2, and HF have been calculated by ab initio molecular orbital the...
Exchange perturbation theory is applied, in the framework of the valence bond method, to study chemi...
We present a systematic investigation of the nature and strength of the hydrogen bonding in HX···HX ...
Author Institution: Department of Chemistry, The Ohio State UniversityThe hydrogen bond energy of th...
The dissociation energies of the hydrogen-bonded complexes, (HF) 2 and (HCl)2, have been obtained fr...
A number of hydrogen-bond related quantities-geometries, interaction energies, dipole moments, dip...
The accuracy of various levels of theory in calculating the properties of hydrogen bonded systems i...
Author Institution: Department of Chemistry, Washington State University; Environmental Molecular Sc...
The equilibrium structure of the hydrogen bonded complex H2O HF has been calculated ab initio using ...
The formalism based on the total energy bifunctional (E[rhoI,rhoII]) is used to derive interaction e...
The title complexes are studied by ab initio methods using double-ζ basis sets augmented by diffuse ...
67 p.Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 1983.The effects of electron correl...
$^{1}$P. R. Bunker, P. Jensen, A. Karpfen, M. Kofranck, and H. Lischka J. Chem. Phys. in press.Autho...
The intermolecular quadratic stretching force constants kcalc.σ of a series of hydrogen-bonded and h...
This thesis reports some quantum chemical calculations directed at elucidating principles useful fo...
The nine H-bonded dimers of NH3, OH2, and HF have been calculated by ab initio molecular orbital the...
Exchange perturbation theory is applied, in the framework of the valence bond method, to study chemi...
We present a systematic investigation of the nature and strength of the hydrogen bonding in HX···HX ...
Author Institution: Department of Chemistry, The Ohio State UniversityThe hydrogen bond energy of th...
The dissociation energies of the hydrogen-bonded complexes, (HF) 2 and (HCl)2, have been obtained fr...
A number of hydrogen-bond related quantities-geometries, interaction energies, dipole moments, dip...