### Abstract

Graphical Direct variational calculations, where the Born-Oppenheimer (BO) approximation is not assumed, are performed for all 26 bound rovibrational states corresponding to the lowest rotational excitation (i.e. the N = 1 states) of the tritium molecule (T_{2}). The non-BO energies are used to determine the ortho-para isomerization energies. All-particle explicitly correlated Gaussian basis functions are employed in the calculations and over 11 000 Gaussians independently generated for each state are used. The exponential parameters of the Gaussians are optimized with the aid of analytically calculated energy gradient determined with respect to these parameters. The non-BO wave functions are used to calculate expectation values of the inter-particle distances and the triton-triton correlation functions.

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

Pages (from-to) | 61-67 |

Number of pages | 7 |

Journal | Chemical Physics Letters |

Volume | 640 |

DOIs | |

State | Published - Nov 1 2015 |

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### ASJC Scopus subject areas

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

### Cite this

_{2}) from non-Born-Oppenheimer variational calculations performed with explicitly correlated all-particle Gaussian functions.

*Chemical Physics Letters*,

*640*, 61-67. https://doi.org/10.1016/j.cplett.2015.10.017

**Ortho-para nuclear-spin isomerization energies for all bound vibrational states of ditritium (T _{2}) from non-Born-Oppenheimer variational calculations performed with explicitly correlated all-particle Gaussian functions.** / Kirnosov, Nikita; Sharkey, Keeper L.; Adamowicz, Ludwik.

Research output: Contribution to journal › Article

_{2}) from non-Born-Oppenheimer variational calculations performed with explicitly correlated all-particle Gaussian functions',

*Chemical Physics Letters*, vol. 640, pp. 61-67. https://doi.org/10.1016/j.cplett.2015.10.017

_{2}) from non-Born-Oppenheimer variational calculations performed with explicitly correlated all-particle Gaussian functions. Chemical Physics Letters. 2015 Nov 1;640:61-67. https://doi.org/10.1016/j.cplett.2015.10.017

}

TY - JOUR

T1 - Ortho-para nuclear-spin isomerization energies for all bound vibrational states of ditritium (T2) from non-Born-Oppenheimer variational calculations performed with explicitly correlated all-particle Gaussian functions

AU - Kirnosov, Nikita

AU - Sharkey, Keeper L.

AU - Adamowicz, Ludwik

PY - 2015/11/1

Y1 - 2015/11/1

N2 - Graphical Direct variational calculations, where the Born-Oppenheimer (BO) approximation is not assumed, are performed for all 26 bound rovibrational states corresponding to the lowest rotational excitation (i.e. the N = 1 states) of the tritium molecule (T2). The non-BO energies are used to determine the ortho-para isomerization energies. All-particle explicitly correlated Gaussian basis functions are employed in the calculations and over 11 000 Gaussians independently generated for each state are used. The exponential parameters of the Gaussians are optimized with the aid of analytically calculated energy gradient determined with respect to these parameters. The non-BO wave functions are used to calculate expectation values of the inter-particle distances and the triton-triton correlation functions.

AB - Graphical Direct variational calculations, where the Born-Oppenheimer (BO) approximation is not assumed, are performed for all 26 bound rovibrational states corresponding to the lowest rotational excitation (i.e. the N = 1 states) of the tritium molecule (T2). The non-BO energies are used to determine the ortho-para isomerization energies. All-particle explicitly correlated Gaussian basis functions are employed in the calculations and over 11 000 Gaussians independently generated for each state are used. The exponential parameters of the Gaussians are optimized with the aid of analytically calculated energy gradient determined with respect to these parameters. The non-BO wave functions are used to calculate expectation values of the inter-particle distances and the triton-triton correlation functions.

UR - http://www.scopus.com/inward/record.url?scp=84944875668&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84944875668&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2015.10.017

DO - 10.1016/j.cplett.2015.10.017

M3 - Article

AN - SCOPUS:84944875668

VL - 640

SP - 61

EP - 67

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -