### Abstract

Direct variational calculations where the Born-Oppenheimer approximation is not assumed are done for all rovibrational states of the D<inf>2</inf> molecule corresponding to first excited rotational level (the N = 1 states). All-particle explicitly correlated Gaussian basis functions are used in the calculations. The exponential parameters of the Gaussians are optimized with the aid of analytically calculated energy gradient determined with respect to these parameters. The results allow to determine the ortho-para spin isomerization energies as a function of the vibrational quantum number.

Original language | English (US) |
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Article number | 174307 |

Journal | The Journal of Chemical Physics |

Volume | 142 |

Issue number | 17 |

DOIs | |

State | Published - May 7 2015 |

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### ASJC Scopus subject areas

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

### Cite this

*The Journal of Chemical Physics*,

*142*(17), [174307]. https://doi.org/10.1063/1.4919417

**Direct non-born-oppenheimer variational calculations of all bound vibrational states corresponding to the first rotational excitation of D<inf>2</inf> performed with explicitly correlated all-particle Gaussian functions.** / Sharkey, Keeper L.; Kirnosov, Nikita; Adamowicz, Ludwik.

Research output: Contribution to journal › Article

*The Journal of Chemical Physics*, vol. 142, no. 17, 174307. https://doi.org/10.1063/1.4919417

}

TY - JOUR

T1 - Direct non-born-oppenheimer variational calculations of all bound vibrational states corresponding to the first rotational excitation of D2 performed with explicitly correlated all-particle Gaussian functions

AU - Sharkey, Keeper L.

AU - Kirnosov, Nikita

AU - Adamowicz, Ludwik

PY - 2015/5/7

Y1 - 2015/5/7

N2 - Direct variational calculations where the Born-Oppenheimer approximation is not assumed are done for all rovibrational states of the D2 molecule corresponding to first excited rotational level (the N = 1 states). All-particle explicitly correlated Gaussian basis functions are used in the calculations. The exponential parameters of the Gaussians are optimized with the aid of analytically calculated energy gradient determined with respect to these parameters. The results allow to determine the ortho-para spin isomerization energies as a function of the vibrational quantum number.

AB - Direct variational calculations where the Born-Oppenheimer approximation is not assumed are done for all rovibrational states of the D2 molecule corresponding to first excited rotational level (the N = 1 states). All-particle explicitly correlated Gaussian basis functions are used in the calculations. The exponential parameters of the Gaussians are optimized with the aid of analytically calculated energy gradient determined with respect to these parameters. The results allow to determine the ortho-para spin isomerization energies as a function of the vibrational quantum number.

UR - http://www.scopus.com/inward/record.url?scp=84929009107&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84929009107&partnerID=8YFLogxK

U2 - 10.1063/1.4919417

DO - 10.1063/1.4919417

M3 - Article

VL - 142

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 17

M1 - 174307

ER -