Details

Autor(en) / Beteiligte

• Zhai, Yu
• Li, Hui
• Le Roy, Robert J.

Titel

Constructing high-accuracy intermolecular potential energy surface with multi-dimension Morse/Long-Range model

Ist Teil von

• Molecular physics, 2018-04, Vol.116 (7-8), p.843-853

Ort / Verlag

Abingdon: Taylor & Francis Ltd

Erscheinungsjahr

2018

Quelle

Taylor & Francis

Beschreibungen/Notizen

• Spectroscopically accurate Potential Energy Surfaces (PESs) are fundamental for explaining and making predictions of the infrared and microwave spectra of van der Waals (vdW) complexes, and the model used for the potential energy function is critically important for providing accurate, robust and portable analytical PESs. The Morse/Long-Range (MLR) model has proved to be one of the most general, flexible and accurate one-dimensional (1D) model potentials, as it has physically meaningful parameters, is flexible, smooth and differentiable everywhere, to all orders and extrapolates sensibly at both long and short ranges. The Multi-Dimensional Morse/Long-Range (mdMLR) potential energy model described herein is based on that 1D MLR model, and has proved to be effective and accurate in the potentiology of various types of vdW complexes. In this paper, we review the current status of development of the mdMLR model and its application to vdW complexes. The future of the mdMLR model is also discussed. This review can serve as a tutorial for the construction of an mdMLR PES.