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Progress in Chemistry 2012, Vol. 24 Issue (06): 1082-1093 Previous Articles   Next Articles

• Special Issue of Quantum Chemistry •

Highly Accurate Ab Initio Potential Energy Surface for Chemical Reactions

Zhang Chunfang1,2, Ma Haitao1, Bian Wensheng1   

  1. 1. Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China;
    2. Graduate University of the Chinese Academy of Sciences, Beijing 100049, China
  • Received: Revised: Online: Published:
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Potential energy surface (PES) is the cornerstone of all theoretical studies of chemical reaction dynamics. With the development in theoretical and computational methods, not only the accuracy of the PESs for the ground state of triatomic or tetra-atomic reaction systems has been improved greatly, but also substantial progress has been made in the construction of coupled PESs for multiple states of some typical reactions and high-dimensional PESs for polyatomic systems with more than six atoms. The PESs of some prototype reactions have been discussed in this review, including highly accurate PESs of the ground electronic state, coupled PESs involving non-adiabatic effects, such as the Renner-Teller effect and spin-orbit coupling, and high-dimensional PESs for polyatomic systems. Contents
1 Introduction
2 Overview of the development of the potential energy surface
3 Construction methods of the ab initio potential energy surface
3.1 Highly accurate ab initio methods
3.2 Construction methods
4 Several prototypes
4.1 Ground-state surfaces for triatomic or tetraatomic systems
4.2 Coupled PESs
4.3 High-dimensional PESs
5 Conclusions and Outlook

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