Near Hartree–Fock calculation of the H+H2 potential energy surface

Lewchenko, Victor; Hancock, Gene C.; Certain, Phillip R.

doi:10.1063/1.443354

Cited by 4 publications

(1 citation statement)

References 12 publications

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“…The other observation refers to the quality of the four Gaussian basis sets, which give very similar results. We conclude that the SiegbahnÈLiu basis set is quite adequate for the purpose of the present work albeit being signiÐcantly smaller than that of Lewchenko et al 21 Thus, it will be employed for the remaining calculations reported in this work.…”

Section: Ab Initio Calculationsmentioning

confidence: 97%

First principles calculation of the potential energy surface for the lowest-quartet state of H3 and modelling by the double many-body expansion method

Abreu¹,

Varandas²

2000

Phys. Chem. Chem. Phys.

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We report a study of the potential energy surface for the lowest quartet state of At the ab initio level, H 3 . restricted HartreeÈFock and full conÐguration interaction (FCI) calculations were performed with two extended Gaussian basis sets providing a detailed coverage of the molecule conÐguration space. A total of 102 geometries, both linear and nonlinear, have been examined. These calculated energies have then been partitioned into two-body and three-body HartreeÈFock energy components, and combined with two-body and three-body semiempirical models of the dynamical correlation energy to obtain a realistic double many-body expansion (DMBE) representation of the title potential energy surface. In conjunction with a previously reported DMBE potential energy surface for the two lowest-doublet states of this completes the H 3 , set of potentials on which accurate dynamics calculations may be carried out for any collision process involving three ground-state hydrogen atoms. A number of FCI calculations have also been carried out to test the reliability of the modelled DMBE potential energy surface.

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Section: Ab Initio Calculationsmentioning

confidence: 97%

First principles calculation of the potential energy surface for the lowest-quartet state of H3 and modelling by the double many-body expansion method

Abreu¹,

Varandas²

2000

Phys. Chem. Chem. Phys.

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The model for the potential energy surface of H-H2 in the intermediate- and long-range region

Tang

Toennies

1988

Chemical Physics Letters

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Adsorption states of light atoms (H, D, He) on quantum crystals (H2, D2, He, Ne)

Pierre

Guignes

Lhuillier

1985

The Journal of Chemical Physics

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A study is made of the adsorption states of light atoms (H,D,He) on perfect quantum crystals (H2,D2,He,Ne). The quantum nature of the crystal is taken into account at the outset of the theory and the adsorption states are calculated as the bound states of a single atom in the potential created by the semi-infinite solid (rigid lattice approximation). The three-dimensional Schrödinger equation is solved to obtain the binding energies of the various hydrogen and helium isotopes on the (111) and (100) faces of the following quantum crystals: H2, D2, He, Ne. The major sources of uncertainty in the results are discussed in the paper: by increasing importance they are the neglect of many body interactions, the neglect of the coupling of the adatom with the surface, and finally the uncertainties in most of the pair potentials. A good agreement is obtained with available experimental results.

show abstract

Near Hartree–Fock calculation of the H+H2 potential energy surface

Cited by 4 publications

References 12 publications

First principles calculation of the potential energy surface for the lowest-quartet state of H3 and modelling by the double many-body expansion method

First principles calculation of the potential energy surface for the lowest-quartet state of H3 and modelling by the double many-body expansion method

The model for the potential energy surface of H-H2 in the intermediate- and long-range region

Adsorption states of light atoms (H, D, He) on quantum crystals (H2, D2, He, Ne)

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