Long-range interactions between like homonuclear alkali metal diatoms

Byrd, Jason N.; Côté, Robin; Montgomery, John A.

doi:doi:10.1063/1.3671371

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Zero kinetic energy photoelectron spectroscopy of jet cooled benzo[a]pyrene from resonantly enhanced multiphoton ionization

We report zero kinetic energy (ZEKE) photoelectron spectroscopy of benzo[a]pyrene (BaP) via resonantly enhanced multiphoton ionization (REMPI). Our analysis concentrates on the vibrational modes of the first excited state (S1) and those of the ground cationic state (D0). Similar to pyrene, another peri-condensed polycyclic aromatic hydrocarbon we have investigated, the first two electronically excited states of BaP exhibit extensive configuration interactions. However, the two electronic states ...

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

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 we...

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 existing values, in addition to new results for Rb₂ and Cs₂. Interaction potential curves calculated from these results are shown to agree well with high level ab initio theory. Preliminary results are reported that demonstrate the applicability of the method to larger alkali clusters.

Article Outline

INTRODUCTION
ANISOTROPIC LONG-RANGE INTERACTIONS
ELECTRONIC STRUCTURE CALCULATIONS
NUMERICAL RESULTS AND DISCUSSION
CONCLUSION

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KEYWORDS and PACS

Keywords

ab initio calculations, density functional theory, electric moments, lithium, molecular moments, polarisability, potassium, potential energy functions, potential energy surfaces, van der Waals forces

PACS

31.15.ee

Time-dependent density functional theory
31.15.ap

Polarizabilities and other atomic and molecular properties
34.20.Gj

Intermolecular and atom-molecule potentials and forces
31.50.-x

Potential energy surfaces
33.15.Kr

Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility

ARTICLE DATA

Digital Object Identifier

http://dx.doi.org/10.1063/1.3671371

PUBLICATION DATA

ISSN

0021-9606 (print)

1089-7690 (online)

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$abstract.society.value is a Member of CrossRef

American Institute of Physics

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