### Аннотация

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}.

Язык оригинала | Английский |
---|---|

Страницы (с... по...) | 1-12 |

Количество страниц | 12 |

Журнал | Journal of Molecular Spectroscopy |

Том | 227 |

Номер выпуска | 1 |

DOI | |

Статус публикации | Опубликовано - 1 сен 2004 |

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### ASJC Scopus subject areas

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

### Цитировать

_{2}Se.

*Journal of Molecular Spectroscopy*,

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