## Abstract

Ab initio calculations are used to test the ability of various representations to reproduce bond energies. It is found that expansion in 1/R, where R is the bond length, is remarkably efficient and is consistently better than the usual R expansion. A quadratic form in 1/R is better than a cubic representation in R and sometimes even as good as a quartic representation. A cubic function in 1/R is, in all cases studied, better performing than the quartic expansion in R. It is also found that parameters derived with the 1/R expansion are defined more sharply than those derived for the R expansion. It is suggested that the 1/R expansion may be computationally more efficient for simulations of large biomolecules and for constructions of reactive force fields than the standard bond functions. © 1994 by John Wiley & Sons, Inc.

Original language | English |
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Pages (from-to) | 919-924 |

Number of pages | 6 |

Journal | Journal of Computational Chemistry |

Volume | 15 |

Issue number | 9 |

DOIs | |

State | Published - 1 Jan 1994 |

Externally published | Yes |

## ASJC Scopus subject areas

- Chemistry (all)
- Computational Mathematics