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A hierarchical construction scheme for accurate potential energy surface generation: An application to the F+H(2) reaction
Fu, Bina1,2; Xu, Xin3; Zhang, Dong H.1,2
刊名JOURNAL OF CHEMICAL PHYSICS
2008-07-07
DOI10.1063/1.2955729
129期:1
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Physics, Atomic, Molecular & Chemical
研究领域[WOS]Physics
关键词[WOS]DYNAMICS CALCULATIONS ; CLASSICAL DYNAMICS ; TRANSITION-STATE ; QUANTUM ; SCATTERING ; DISTRIBUTIONS ; RESONANCE
英文摘要We present a hierarchical construction scheme for accurate ab initio potential energy surface generation. The scheme is based on the observation that when molecular configuration changes, the variation in the potential energy difference between different ab initio methods is much smaller than the variation for potential energy itself. This means that it is easier to numerically represent energy difference to achieve a desired accuracy. Because the computational cost for ab initio calculations increases very rapidly with the accuracy, one can gain substantial saving in computational time by constructing a high accurate potential energy surface as a sum of a low accurate surface based on extensive ab initio data points and an energy difference surface for high and low accuracy ab initio methods based on much fewer data points. The new scheme was applied to construct an accurate ground potential energy surface for the FH(2) system using the coupled-cluster method and a very large basis set. The constructed potential energy surface is found to be more accurate on describing the resonance states in the FH(2) and FHD systems than the existing surfaces. (c) 2008 American Institute of Physics.
语种英语
WOS记录号WOS:000257468100003
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被引频次:38[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/141234
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
3.Xiamen Univ, Dept Chem, Xiamen 361005, Fujian, Peoples R China
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Fu, Bina,Xu, Xin,Zhang, Dong H.. A hierarchical construction scheme for accurate potential energy surface generation: An application to the F+H(2) reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2008,129(1).
APA Fu, Bina,Xu, Xin,&Zhang, Dong H..(2008).A hierarchical construction scheme for accurate potential energy surface generation: An application to the F+H(2) reaction.JOURNAL OF CHEMICAL PHYSICS,129(1).
MLA Fu, Bina,et al."A hierarchical construction scheme for accurate potential energy surface generation: An application to the F+H(2) reaction".JOURNAL OF CHEMICAL PHYSICS 129.1(2008).
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