Comparison between the classical interaction energy and periodic Hartree-Fock binding energies for the interaction between molecules and surfaces
Conference
·
OSTI ID:146540
- Pacific Northwest Lab., Richland, WA (United States)
The energetics of the H{sub 2}O/MgO(001), HCl/MgO(001), and NH{sub 3}/MgO(001) interface were investigated using the ab initio periodic Hartree-Fock LCAO method and a classical interaction energy model. The QM calculations treated a system that was periodic in two dimensions with the adsorbate approaching a three-layer slab of MgO(001). The authors used an approximation to the classical interaction energy, where the surface is represented by its potential, electric field, and electric field derivatives at the positions of the molecule center of mass, and the molecule is described by its charge, electric dipole, electric quadrupole and polarizability. The potential, electric field and electric field gradient are obtained for the clean three-layer slab using the ab initio periodic Hartree-Fock LCAO method (CRYSTAL) and an optimized split valence basis 8-61G on Mg and 8-51G on O. The charge, electric dipole, and electric quadrupole are calculated using ab initio Hartree-Fock theory (GAUSSIAN-92) with a 6-31G* basis set while the SCF polarizability is determined analytically using the same basis set.
- DOE Contract Number:
- AC06-76RL01830
- OSTI ID:
- 146540
- Report Number(s):
- CONF-950231--
- Country of Publication:
- United States
- Language:
- English
Similar Records
Comparison between the classical interaction energy and periodic Hartree-Fock binding energies for the interaction between molecules and surfaces
Simultaneous optimization of GTF exponents and their centers with fully variational treatment of Hartree-Fock molecular orbital calculation
Dipole (electric field) and quadrupole (field gradient) polarizabilities of hydrogen, nitrogen, and acetylene from the application of derivative Hartree--Fock theory
Conference
·
Thu Nov 30 23:00:00 EST 1995
·
OSTI ID:126868
Simultaneous optimization of GTF exponents and their centers with fully variational treatment of Hartree-Fock molecular orbital calculation
Journal Article
·
Tue Nov 30 23:00:00 EST 1999
· International Journal of Quantum Chemistry
·
OSTI ID:20003804
Dipole (electric field) and quadrupole (field gradient) polarizabilities of hydrogen, nitrogen, and acetylene from the application of derivative Hartree--Fock theory
Journal Article
·
Wed May 01 00:00:00 EDT 1985
· J. Chem. Phys.; (United States)
·
OSTI ID:6025222