### Abstract

In this article is discussed a new diabatization procedure which is expected to be reliable and, also, relatively easy to implement. This procedure takes into account the two main ingredients related to diabatization: (1) The size N of the smallest (relevant) group of states that forms a Hilbert subspace (this fact enforces the dimension of the adiabatic-to-diabatic transformation matrix to be N). (2) The total energy E which determines the number of open states, p, within this group of N states. The main emphasis in this manuscript is on the case that N is arbitrary but p is equal to 2. The various derivations as well as the final results are accompanied by numerical examples extracted from three- to five-state ab initio calculations for the H + H_{2} system.

Original language | English |
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Pages (from-to) | 3476-3484 |

Number of pages | 9 |

Journal | Journal of Physical Chemistry A |

Volume | 109 |

Issue number | 15 |

DOIs | |

Publication status | Published - Apr 21 2005 |

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### ASJC Scopus subject areas

- Physical and Theoretical Chemistry

### Cite this

*Journal of Physical Chemistry A*,

*109*(15), 3476-3484. https://doi.org/10.1021/jp044195z