### Abstract

The potential energy surface for the electronic ground state of the hydrogen selenide molecule has been determined previously by Jensen and Kozin [J. Mol. Spectrosc. 160 (1993) 39] in a fitting to experimental data by means of the MORBID computer program. We report here a further refinement of this surface, also made with the MORBID program. With the refined potential surface, we can make predictions of rotation-vibration transition wavenumbers for H _{2}Se, D_{2}Se, and HDSe, and with these predictions we can assign weak spectra of these molecules. We assign here two very weak bands of HD^{80}Se, ν_{1}+ν_{2}+ν_{3} and 2ν_{1}+ν_{3}. The refinement of the potential energy surface was made possible because (1) the number of vibrational states characterized experimentally for various isotopomers of H_{2}Se has approximately doubled since 1993, and (2) we now have access to larger computers with which we can fit energy spacings of states with J≤8, whereas Jensen and Kozin could only use J≤5. In the present work, we fitted rotation-vibration energy spacings associated with 24 vibrational states of H_{2} ^{80}Se with v_{1}≤6, v_{2}≤3, and v _{3}≤2; 11 vibrational states of D_{2}^{80}Se with v_{1}≤2, v_{2}≤3, and v_{3}≤2, and 17 vibrational states of HD^{80}Se with v_{1}≤3, v _{2}≤3, and v_{3}≤3. The input data set comprised 3611 energy spacings. In the fitting, we could usefully vary 29 potential energy parameters. The standard deviation of the fitting was 0.12cm^{-1} and the root-mean-square deviation for 49 vibrational term values was 0.59cm ^{-1}.

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

Pages (from-to) | 1-12 |

Number of pages | 12 |

Journal | Journal of Molecular Spectroscopy |

Volume | 227 |

Issue number | 1 |

DOIs | |

Publication status | Published - 1 Sep 2004 |

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### Keywords

- HDSe infrared spectra
- Intramolecular dynamics
- Potential surface

### ASJC Scopus subject areas

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

### Cite this

_{2}Se.

*Journal of Molecular Spectroscopy*,

*227*(1), 1-12. https://doi.org/10.1016/j.jms.2004.04.012

**A refined potential energy function for the electronic ground state of H _{2}Se.** / Ulenikov, O. N.; Bekhtereva, E. S.; Sanzharov, N. A.; Jensen, Per.

Research output: Contribution to journal › Article

_{2}Se',

*Journal of Molecular Spectroscopy*, vol. 227, no. 1, pp. 1-12. https://doi.org/10.1016/j.jms.2004.04.012

_{2}Se. Journal of Molecular Spectroscopy. 2004 Sep 1;227(1):1-12. https://doi.org/10.1016/j.jms.2004.04.012

}

TY - JOUR

T1 - A refined potential energy function for the electronic ground state of H2Se

AU - Ulenikov, O. N.

AU - Bekhtereva, E. S.

AU - Sanzharov, N. A.

AU - Jensen, Per

PY - 2004/9/1

Y1 - 2004/9/1

N2 - The potential energy surface for the electronic ground state of the hydrogen selenide molecule has been determined previously by Jensen and Kozin [J. Mol. Spectrosc. 160 (1993) 39] in a fitting to experimental data by means of the MORBID computer program. We report here a further refinement of this surface, also made with the MORBID program. With the refined potential surface, we can make predictions of rotation-vibration transition wavenumbers for H 2Se, D2Se, and HDSe, and with these predictions we can assign weak spectra of these molecules. We assign here two very weak bands of HD80Se, ν1+ν2+ν3 and 2ν1+ν3. The refinement of the potential energy surface was made possible because (1) the number of vibrational states characterized experimentally for various isotopomers of H2Se has approximately doubled since 1993, and (2) we now have access to larger computers with which we can fit energy spacings of states with J≤8, whereas Jensen and Kozin could only use J≤5. In the present work, we fitted rotation-vibration energy spacings associated with 24 vibrational states of H2 80Se with v1≤6, v2≤3, and v 3≤2; 11 vibrational states of D280Se with v1≤2, v2≤3, and v3≤2, and 17 vibrational states of HD80Se with v1≤3, v 2≤3, and v3≤3. The input data set comprised 3611 energy spacings. In the fitting, we could usefully vary 29 potential energy parameters. The standard deviation of the fitting was 0.12cm-1 and the root-mean-square deviation for 49 vibrational term values was 0.59cm -1.

AB - The potential energy surface for the electronic ground state of the hydrogen selenide molecule has been determined previously by Jensen and Kozin [J. Mol. Spectrosc. 160 (1993) 39] in a fitting to experimental data by means of the MORBID computer program. We report here a further refinement of this surface, also made with the MORBID program. With the refined potential surface, we can make predictions of rotation-vibration transition wavenumbers for H 2Se, D2Se, and HDSe, and with these predictions we can assign weak spectra of these molecules. We assign here two very weak bands of HD80Se, ν1+ν2+ν3 and 2ν1+ν3. The refinement of the potential energy surface was made possible because (1) the number of vibrational states characterized experimentally for various isotopomers of H2Se has approximately doubled since 1993, and (2) we now have access to larger computers with which we can fit energy spacings of states with J≤8, whereas Jensen and Kozin could only use J≤5. In the present work, we fitted rotation-vibration energy spacings associated with 24 vibrational states of H2 80Se with v1≤6, v2≤3, and v 3≤2; 11 vibrational states of D280Se with v1≤2, v2≤3, and v3≤2, and 17 vibrational states of HD80Se with v1≤3, v 2≤3, and v3≤3. The input data set comprised 3611 energy spacings. In the fitting, we could usefully vary 29 potential energy parameters. The standard deviation of the fitting was 0.12cm-1 and the root-mean-square deviation for 49 vibrational term values was 0.59cm -1.

KW - HDSe infrared spectra

KW - Intramolecular dynamics

KW - Potential surface

UR - http://www.scopus.com/inward/record.url?scp=3242676076&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=3242676076&partnerID=8YFLogxK

U2 - 10.1016/j.jms.2004.04.012

DO - 10.1016/j.jms.2004.04.012

M3 - Article

VL - 227

SP - 1

EP - 12

JO - Journal of Molecular Spectroscopy

JF - Journal of Molecular Spectroscopy

SN - 0022-2852

IS - 1

ER -