### Abstract

This Letter presents a sequential one-dimensional fitting approach (SOFA) to generate potential energies from a given set of ab initio data for tetraatomic systems. The SOFA approach allows one to carry out quantum dynamics calculation directly from pre-calculated ab initio energy points. Thus one could bypass the tedious and often intractable process of fitting global multi-dimensional potential energy surfaces (PES) which is a major bottleneck in computational quantum dynamics. The method of SOFA dynamics and its numerical application to the benchmark H_{2}+OH reaction in five mathematical dimensions are presented in this Letter.

Original language | English (US) |
---|---|

Pages (from-to) | 453-462 |

Number of pages | 10 |

Journal | Chemical Physics Letters |

Volume | 307 |

Issue number | 5-6 |

State | Published - Jul 9 1999 |

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### ASJC Scopus subject areas

- Physical and Theoretical Chemistry
- Spectroscopy
- Atomic and Molecular Physics, and Optics

### Cite this

*Chemical Physics Letters*,

*307*(5-6), 453-462.

**Ab initio SOFA quantum dynamics for chemical reaction.** / Zhang, D. H.; Wang, D. Y.; Peng, T.; Zhang, John.

Research output: Contribution to journal › Article

*Chemical Physics Letters*, vol. 307, no. 5-6, pp. 453-462.

}

TY - JOUR

T1 - Ab initio SOFA quantum dynamics for chemical reaction

AU - Zhang, D. H.

AU - Wang, D. Y.

AU - Peng, T.

AU - Zhang, John

PY - 1999/7/9

Y1 - 1999/7/9

N2 - This Letter presents a sequential one-dimensional fitting approach (SOFA) to generate potential energies from a given set of ab initio data for tetraatomic systems. The SOFA approach allows one to carry out quantum dynamics calculation directly from pre-calculated ab initio energy points. Thus one could bypass the tedious and often intractable process of fitting global multi-dimensional potential energy surfaces (PES) which is a major bottleneck in computational quantum dynamics. The method of SOFA dynamics and its numerical application to the benchmark H2+OH reaction in five mathematical dimensions are presented in this Letter.

AB - This Letter presents a sequential one-dimensional fitting approach (SOFA) to generate potential energies from a given set of ab initio data for tetraatomic systems. The SOFA approach allows one to carry out quantum dynamics calculation directly from pre-calculated ab initio energy points. Thus one could bypass the tedious and often intractable process of fitting global multi-dimensional potential energy surfaces (PES) which is a major bottleneck in computational quantum dynamics. The method of SOFA dynamics and its numerical application to the benchmark H2+OH reaction in five mathematical dimensions are presented in this Letter.

UR - http://www.scopus.com/inward/record.url?scp=0001220758&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001220758&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0001220758

VL - 307

SP - 453

EP - 462

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 5-6

ER -