Line intensity calculations for the 0010-0000 transition of the symmetric-top molecule PH3 at high temperature
AbstractAbstract
[en] The line intensities of 0010-0000 transition of the symmetric-top PH3 molecule at several temperature were calculated by directly calculating the partition functions and regarding the rotationless transition dipole moment squared as a constant. The calculated values of the total internal partition sums (TIPS) are consistent with the data of HITRAN database with -0.075% at 296 K. The calculated line intensities data at 1000 K and 3000 K are also in excellent agreement with the data in HITRAN database, which provide a strong support for the calculations of partition function and line intensity at high temperature. Then we extended the calculation to higher temperature. The line intensities and simulated spectra of υ3 band of the symmetric-top PH3 molecule at 4000 and 5000 K were reported. The results are of significance for the studying of the molecular high-temperature spectrum including experimental measurements and theoretical calculation. (authors)
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2 figs., 2 tabs., 22 refs.
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Journal Article
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Journal of Atomic and Molecular Physics; ISSN 1000-0364;
; v. 28(5); p. 843-849

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