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A refined potential energy function for the electronic ground state of H2Se
Authors:ON Ulenikov  NA Sanzharov
Institution:a Laboratory of Molecular Spectroscopy, Physics Department, Tomsk State University, Tomsk 634050, Russia
b FBC—Theoretische Chemie, Bergische Universität, D-42097 Wuppertal, Germany
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 H2Se, 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 H280Se with v1?6, v2?3, and v3?2; 11 vibrational states of D280Se with v1?2, v2?3, and v3?2, and 17 vibrational states of HD80Se with v1?3, v2?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 0.12 cm−1 and the root-mean-square deviation for 49 vibrational term values was 0.59 cm−1.
Keywords:Potential surface  Intramolecular dynamics  HDSe infrared spectra
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