An accurate ab initio calculation of the Ne2 potential

Fang, Tao; Pan, Yuh-Kang

doi:10.1016/0009-2614(92)85527-h

Cited by 80 publications

(31 citation statements)

References 17 publications

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“…For example, Cybulski and coworkers [12,15] constructed the basis sets for Rg dimers for Rg = He, Ne Ar and Kr from the standard aug-cc-pVXZ bases (further abbreviated by avxz) supplemented by bond functions of the type proposed by Tao and Pan [18]. Only the bond functions located in the middle of the Rg-Rg bond were optimized in their bases.…”

Section: Methodsmentioning

confidence: 99%

New Medium-size Basis Sets for Rare-gas Atoms

Makarewicz¹

2012

CMST

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New medium-size basis sets are constructed for rare-gas (Rg) atoms and tested on their dimers Rg 2 . The main part of the these bases contains the standard aug-cc-pVTZ basis set modified and extended by the g-and h-polarization functions. Their optimization allows accurate calculations of the dispersion interaction without the involvement of the bond functions. A new convenient analytical potential function is invented to fit accurately the interaction energy. The potentials derived for Rg dimers predict the vibrational transition energies and rotational constants to accuracy of 1%. Graphical abstract: New medium-size basis sets without the involvement of bond functions are constructed for raregas atoms and tested on their dimers.

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Section: Methodsmentioning

confidence: 99%

New Medium-size Basis Sets for Rare-gas Atoms

Makarewicz¹

2012

CMST

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“…21,22 We have therefore studied the effect of bond functions on the convergence of the interaction energies. Placement of the bond functions is not critical 21,22 and we have used the 3s3p2d1 f set of bond functions of Tao and Pan 23,24 placed at the midpoint of R. The interaction energy E int 0 of neutral He-HF has been computed in the aug-cc-pVXZ, XϭD,T,Q bases 25 with and without the 3s3 p2d1 f set of midbond functions and results are given in Table I. The correlation contribution to the interaction energy is, as expected, much more sensitive to the basis than the self-consistent field ͑SCF͒ energy.…”

Section: A Basis Setsmentioning

confidence: 99%

Theoretical study of the He–HF+ complex. I. The two asymptotically degenerate ground state potential energy surfaces

Lotrich

Wormer

Avoird

2004

The Journal of Chemical Physics

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Two three-dimensional potential energy surfaces ͑PESs͒ are reported for the cationic complex He-HF ϩ ; they are degenerate for linear geometries of the complex and correlate with the doubly degenerate X 2 ⌸ ground state of the HF ϩ monomer. The PESs are computed from the interaction energies of the neutral dimer and the ionization potentials of the He-HF complex and the HF molecule. Ionization potentials are obtained from the outer valence Green's function ͑OVGF͒ method, while the energies of the neutral species are computed by means of the single and double coupled-cluster method with perturbative triples ͓CCSD͑T͔͒. For comparison, interaction energies of the ionic complex were computed also by the use of the partially spin-restricted variant of the CCSD͑T͒ method. After asymptotic scaling of the OVGF results, good agreement is found between the two methods. A single global minimum is found in the PES, for the linear He-HF ϩ geometry. The well depth and equilibrium separation are 2.240 Å and 1631.3 cm Ϫ1 , respectively, at an HF ϩ bond length rϭ1.0012 Å, in rather good agreement with results of Schmelz and Rosmus ͓Chem. Phys. Lett. 220, 117 ͑1994͔͒. The well depth depends much more strongly on the internuclear H-F separation than in the neutral He-HF complex and the global minimum in a full three-dimensional PES occurs at rϭ1.0273 Å.

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“…According to the theoretical analysis of Tao and Pan [21], bond functions are used for the improved description of molecular orbitals in the excited con®gurations at the correlated level and, consequently, the Hartree-Fock energies should not be aected considerably by the addition of bond functions. It is also noted that use of bond functions may be rationalized by realizing that there is an eective nucleus in the middle of the nuclei for any electrons far from the nuclei (in the excited con®guration state) and so the whole system may be perceived as a Rydberg system whose states can be better described by midbond functions [21].…”

Section: Applicationsmentioning

confidence: 99%

“…It is also noted that use of bond functions may be rationalized by realizing that there is an eective nucleus in the middle of the nuclei for any electrons far from the nuclei (in the excited con®guration state) and so the whole system may be perceived as a Rydberg system whose states can be better described by midbond functions [21]. On this basis we examine the eect of midbond functions on the HartreeFock interaction energy of the helium trimer.…”

Section: Applicationsmentioning

confidence: 99%

Bond functions and many-body effects of the helium trimer

Shalabi

El‐Nahas

1997

Theoretical Chemistry Accounts: Theory, Computation, and Modeli

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A general scheme for ecient implementation of bond functions in homonuclear triatomics is suggested and applied to the linear and triangular con®gura-tions of the helium trimer. It is found that only one set of midbond functions of size 6s3p can provide nearly all of the bene®ts obtainable from larger sizes as well as 100% of the energy lowering obtained with ten sets of dfunctions added at the atom centres. They also enhance the convergence properties of the many body terms at the Hartree-Fock and electron correlation levels. Correct dissociation limits and avoiding spurious minima of potential wells as well as other linear and triangular con®gurations are taken into account.

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An accurate ab initio calculation of the Ne2 potential

Cited by 80 publications

References 17 publications

New Medium-size Basis Sets for Rare-gas Atoms

New Medium-size Basis Sets for Rare-gas Atoms

Theoretical study of the He–HF+ complex. I. The two asymptotically degenerate ground state potential energy surfaces

Bond functions and many-body effects of the helium trimer

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