The ab initio ground-state potential energy function of beryllium monohydride, BeH

Koput, Jacek

doi:doi:10.1063/1.3671610

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Long-range interactions between like homonuclear alkali metal diatoms

Long-range electrostatic and van der Waals coefficients up to terms of order R−8 have been evaluated by the sum over states method using ab initio and time-dependent density functional theory. We employ several widely used density functionals and systematically investigate the convergence of the calculated results with basis set size. Static electric moments and polarizabilities up to octopole order are also calculated. We present values for Li2 through K2 which are in good agreement with existi...

Theoretical characterization of intermolecular vibrational states through the multi-configuration time dependent Hartree approach: The He_2,3ICl clusters

Benchmark, full-dimensional calculations on the ground and excited vibrational states for the tetra-, and penta-atomic weakly bound He2,3ICl complexes are reported. The representation of the potential energy surfaces includes three-body HeICl potentials parameterized to coupled-cluster singles, doubles, and perturbative triples ab initio data. These terms are important in accurately describing the interactions of such highly floppy systems. The corresponding 6D/9D computations are performed with...

The accurate ground-state potential energy function of beryllium monohydride, BeH, has been determined from large-scale ab initio calculations using the multi-reference averaged coupled-pair functional (MR-ACPF) method in conjunction with the correlation-consistent core-valence basis sets up to septuple-zeta quality. The effects of electron correlation beyond the MR-ACPF level of approximation were taken into account. The scalar relativistic and adiabatic (the diagonal correction) effects, as well as some of the nonadiabatic effects, were also discussed. The vibration-rotation energy levels of three isotopologues, BeH, BeD, and BeT, were predicted to sub-cm⁻¹ accuracy.

Article Outline

INTRODUCTION
METHOD OF CALCULATION
RESULTS AND DISCUSSION

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KEYWORDS and PACS

Keywords

ab initio calculations, beryllium compounds, correlation theory, electron correlations, ground states, potential energy functions, relativistic corrections, rotational states, vibrational states

PACS

31.15.aj

Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure
31.15.eg

Exchange-correlation functionals (in current density functional theory)
31.50.Bc

Potential energy surfaces for ground electronic states
33.15.Mt

Rotation, vibration, and vibration-rotation constants
33.20.Sn

Rotational analysis
33.20.Tp

Vibrational analysis

ARTICLE DATA

Digital Object Identifier

http://dx.doi.org/10.1063/1.3671610

PUBLICATION DATA

ISSN

0021-9606 (print)

1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef

American Institute of Physics

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