Ab initio quantum dynamics with very weak van der Waals interactions: Structure and stability of small Li2(1∑g +)n clusters

E. Bodo; F. Sebastianelli; F. A. Gianturco; E. Yurtsever; M. Yurtsever

doi:10.1063/1.1701834

Ab initio quantum dynamics with very weak van der Waals interactions: Structure and stability of small Li₂(1∑_g ⁺)_n clusters

E. Bodo, F. Sebastianelli, F. A. Gianturco^*, E. Yurtsever, M. Yurtsever

^*Corresponding author for this work

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

25 Citations (Scopus)

Abstract

A computed interaction potential energy surface (PES) for Li₂-He was described. It was obtained at the QCISD(T) level, using quadrupole-zeta basis sets. The rigid rotor part of the PES was employed to generate the total interaction used to describe the forces acting within Li₂-He _n clusters. The realistic quantum mechanical nuclear energies and wave functions were calculated using a DMC approach to the solution of the Schrödinger equation. It was found that the binding energy of the Li ₂ molecule to a ⁴He atom was extremely small.

Original language	English
Pages (from-to)	9160-9166
Number of pages	7
Journal	Journal of Chemical Physics
Volume	120
Issue number	19
DOIs	https://doi.org/10.1063/1.1701834
Publication status	Published - 15 May 2004

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abstract = "A computed interaction potential energy surface (PES) for Li2-He was described. It was obtained at the QCISD(T) level, using quadrupole-zeta basis sets. The rigid rotor part of the PES was employed to generate the total interaction used to describe the forces acting within Li2-He n clusters. The realistic quantum mechanical nuclear energies and wave functions were calculated using a DMC approach to the solution of the Schr{\"o}dinger equation. It was found that the binding energy of the Li 2 molecule to a 4He atom was extremely small.",

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AU - Gianturco, F. A.

AU - Yurtsever, E.

AU - Yurtsever, M.

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AB - A computed interaction potential energy surface (PES) for Li2-He was described. It was obtained at the QCISD(T) level, using quadrupole-zeta basis sets. The rigid rotor part of the PES was employed to generate the total interaction used to describe the forces acting within Li2-He n clusters. The realistic quantum mechanical nuclear energies and wave functions were calculated using a DMC approach to the solution of the Schrödinger equation. It was found that the binding energy of the Li 2 molecule to a 4He atom was extremely small.

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Ab initio quantum dynamics with very weak van der Waals interactions: Structure and stability of small Li₂(1∑_g ⁺)_n clusters

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