### Abstract

We present the first fully non-Born-Oppenheimer (BO) calculations of the wave function of a molecule with more than two atoms: H_{3}^{+} and its isotopomers. We also calculate expectation values of the internuclear distances (i.e., the molecular geometry). Since the operators representing the internuclear distances do not commute with the internal non-BO Hamiltonian, the only information that can be acquired from the wave function are the average values of bond distances and for each subset of identical nuclei in the system only one unique interparticle distance can be determined.

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

Pages (from-to) | 136-141 |

Number of pages | 6 |

Journal | Chemical Physics Letters |

Volume | 387 |

Issue number | 1-3 |

DOIs | |

State | Published - Mar 21 2004 |

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### ASJC Scopus subject areas

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

### Cite this

*Chemical Physics Letters*,

*387*(1-3), 136-141. https://doi.org/10.1016/j.cplett.2004.02.006

**Molecular structure in non-Born-Oppenheimer quantum mechanics.** / Cafiero, Mauricio; Adamowicz, Ludwik.

Research output: Contribution to journal › Article

*Chemical Physics Letters*, vol. 387, no. 1-3, pp. 136-141. https://doi.org/10.1016/j.cplett.2004.02.006

}

TY - JOUR

T1 - Molecular structure in non-Born-Oppenheimer quantum mechanics

AU - Cafiero, Mauricio

AU - Adamowicz, Ludwik

PY - 2004/3/21

Y1 - 2004/3/21

N2 - We present the first fully non-Born-Oppenheimer (BO) calculations of the wave function of a molecule with more than two atoms: H3+ and its isotopomers. We also calculate expectation values of the internuclear distances (i.e., the molecular geometry). Since the operators representing the internuclear distances do not commute with the internal non-BO Hamiltonian, the only information that can be acquired from the wave function are the average values of bond distances and for each subset of identical nuclei in the system only one unique interparticle distance can be determined.

AB - We present the first fully non-Born-Oppenheimer (BO) calculations of the wave function of a molecule with more than two atoms: H3+ and its isotopomers. We also calculate expectation values of the internuclear distances (i.e., the molecular geometry). Since the operators representing the internuclear distances do not commute with the internal non-BO Hamiltonian, the only information that can be acquired from the wave function are the average values of bond distances and for each subset of identical nuclei in the system only one unique interparticle distance can be determined.

UR - http://www.scopus.com/inward/record.url?scp=1542301526&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=1542301526&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2004.02.006

DO - 10.1016/j.cplett.2004.02.006

M3 - Article

AN - SCOPUS:1542301526

VL - 387

SP - 136

EP - 141

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1-3

ER -