### Abstract

Very accurate variational calculations of the complete pure vibrational spectrum of the ditritium (T_{2}) molecule are performed within the framework where the Born-Oppenheimer approximation is not assumed. After separating out the center-of-mass motion from the total laboratory-frame Hamiltonian, T_{2} becomes a three-particle problem. States corresponding to the zero total angular momentum, which are pure vibrational states, are spherically symmetric in this framework. The wave functions of these states are expanded in terms of all-particle, one-center, spherically symmetric explicitly correlated Gaussian functions multiplied by even non-negative powers of the internuclear distance. In the calculations the total energies, the dissociation energies, and expectation values of some operators dependent on interparticle distances are determined.

Original language | English |
---|---|

Article number | 154303 |

Journal | Journal of Chemical Physics |

Volume | 140 |

Issue number | 15 |

DOIs | |

Publication status | Published - Apr 21 2014 |

Externally published | Yes |

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### ASJC Scopus subject areas

- Physics and Astronomy(all)
- Physical and Theoretical Chemistry

### Cite this

*Journal of Chemical Physics*,

*140*(15), [154303]. https://doi.org/10.1063/1.4870935

**Accurate non-Born-Oppenheimer calculations of the complete pure vibrational spectrum of ditritium using all-particle explicitly correlated Gaussian functions.** / Bubin, Sergiy; Stanke, Monika; Adamowicz, Ludwik.

Research output: Contribution to journal › Article

*Journal of Chemical Physics*, vol. 140, no. 15, 154303. https://doi.org/10.1063/1.4870935

}

TY - JOUR

T1 - Accurate non-Born-Oppenheimer calculations of the complete pure vibrational spectrum of ditritium using all-particle explicitly correlated Gaussian functions

AU - Bubin, Sergiy

AU - Stanke, Monika

AU - Adamowicz, Ludwik

PY - 2014/4/21

Y1 - 2014/4/21

N2 - Very accurate variational calculations of the complete pure vibrational spectrum of the ditritium (T2) molecule are performed within the framework where the Born-Oppenheimer approximation is not assumed. After separating out the center-of-mass motion from the total laboratory-frame Hamiltonian, T2 becomes a three-particle problem. States corresponding to the zero total angular momentum, which are pure vibrational states, are spherically symmetric in this framework. The wave functions of these states are expanded in terms of all-particle, one-center, spherically symmetric explicitly correlated Gaussian functions multiplied by even non-negative powers of the internuclear distance. In the calculations the total energies, the dissociation energies, and expectation values of some operators dependent on interparticle distances are determined.

AB - Very accurate variational calculations of the complete pure vibrational spectrum of the ditritium (T2) molecule are performed within the framework where the Born-Oppenheimer approximation is not assumed. After separating out the center-of-mass motion from the total laboratory-frame Hamiltonian, T2 becomes a three-particle problem. States corresponding to the zero total angular momentum, which are pure vibrational states, are spherically symmetric in this framework. The wave functions of these states are expanded in terms of all-particle, one-center, spherically symmetric explicitly correlated Gaussian functions multiplied by even non-negative powers of the internuclear distance. In the calculations the total energies, the dissociation energies, and expectation values of some operators dependent on interparticle distances are determined.

UR - http://www.scopus.com/inward/record.url?scp=84899837154&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84899837154&partnerID=8YFLogxK

U2 - 10.1063/1.4870935

DO - 10.1063/1.4870935

M3 - Article

VL - 140

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 15

M1 - 154303

ER -