Theoretical calculations of the vibrational transition probabilities in hydrogen selenide

Vibrational spectra of volatile inorganic hydrides in the liquid state

“…Quantumchemical calculations of A values were performed for all bands in the 1190--10000 cm -I range in the IR spectram of H2Se. 84 When comparing the experimental values for the integral absorption coefficients of the bands of fundamental vibrations of H2S and H2Se in the gas phase with one another and with the corresponding A value for water (Table 9), one can notice the following facts:…”

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

“…The resulting values are included in Table 3 which also contains the force constant values obtained ab initio in [43] and those obtained in fittings to experiment in [31,44].…”

“…. .. For each Table 3 Conventional force constants for hydrogen selenide Ab initio [43] Ref. [44] Ref.…”

On precise determination of structural and dynamic characteristics of the hydrogen selenide molecule from experimental data

“…The last two columns represent the ab initio data [3] and the data from work [19]. As was said already, the ab initio method gives good estimates for the potential parameters, but their predictive capacity is worse than that of the empiric method by at least one order of magnitude, which is easily seen from the tables presented in this work.…”

“…In this regard, two current trends should be mentioned. On the one hand, intense efforts aimed at solving this problem using ab initio methods have been made for several decades (see [2] and, e.g., [3] for the H 2 Se molecule). However, up to now, the accuracy of these calculations has still remained poorer by several orders of magnitude, as compared with the results which could be obtained by analyzing infrared (IR) and microwave data.…”