### Abstract

Variational calculations employing explicitly correlated Gaussian basis functions have been performed for the ground state of the boron monohydride molecule (BH) and for the boron atom (B). Up to 2000 Gaussians were used for each system. The calculations did not assume the Born-Oppenheimer (BO) approximation. In the optimization of the wave function, we employed the analytical energy gradient with respect to the Gaussian exponential parameters. In addition to the total nonrelativistic energies, we computed scalar relativistic corrections (mass-velocity and Darwin). With those added to the total energies, we estimated the dissociation energy of BH. The non-BO wave functions were also used to compute some expectation values involving operators dependent on the interparticle distances.

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

Article number | 044128 |

Journal | Journal of Chemical Physics |

Volume | 131 |

Issue number | 4 |

DOIs | |

Publication status | Published - 2009 |

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*,

*131*(4), [044128]. https://doi.org/10.1063/1.3195061

**Non-Born-Oppenheimer calculations of the BH molecule.** / Bubin, Sergiy; Stanke, Monika; Adamowicz, Ludwik.

Research output: Contribution to journal › Article

*Journal of Chemical Physics*, vol. 131, no. 4, 044128. https://doi.org/10.1063/1.3195061

}

TY - JOUR

T1 - Non-Born-Oppenheimer calculations of the BH molecule

AU - Bubin, Sergiy

AU - Stanke, Monika

AU - Adamowicz, Ludwik

PY - 2009

Y1 - 2009

N2 - Variational calculations employing explicitly correlated Gaussian basis functions have been performed for the ground state of the boron monohydride molecule (BH) and for the boron atom (B). Up to 2000 Gaussians were used for each system. The calculations did not assume the Born-Oppenheimer (BO) approximation. In the optimization of the wave function, we employed the analytical energy gradient with respect to the Gaussian exponential parameters. In addition to the total nonrelativistic energies, we computed scalar relativistic corrections (mass-velocity and Darwin). With those added to the total energies, we estimated the dissociation energy of BH. The non-BO wave functions were also used to compute some expectation values involving operators dependent on the interparticle distances.

AB - Variational calculations employing explicitly correlated Gaussian basis functions have been performed for the ground state of the boron monohydride molecule (BH) and for the boron atom (B). Up to 2000 Gaussians were used for each system. The calculations did not assume the Born-Oppenheimer (BO) approximation. In the optimization of the wave function, we employed the analytical energy gradient with respect to the Gaussian exponential parameters. In addition to the total nonrelativistic energies, we computed scalar relativistic corrections (mass-velocity and Darwin). With those added to the total energies, we estimated the dissociation energy of BH. The non-BO wave functions were also used to compute some expectation values involving operators dependent on the interparticle distances.

UR - http://www.scopus.com/inward/record.url?scp=68249085760&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=68249085760&partnerID=8YFLogxK

U2 - 10.1063/1.3195061

DO - 10.1063/1.3195061

M3 - Article

VL - 131

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 4

M1 - 044128

ER -