科研之友
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摘要
The total internal partition sums (TIPS) were calculated for (HON)-O-12-N-14 with the product approximation. For rotational partition sums Q(rot) the centrifugal distortion corrections were taken into account. The calculation method for the vibrational partition sums Q(vib) is the harmonic oscillator approximation. The line intensities of nu(2) perpendicular to band (0110-0000 transition) of (HCN)-C-12-N-14 were calculated at normal temperatures and several high temperatures by using the calculated partition functions and experimental transition moment squared and Herman-Waills factor coefficients. Results showed that our line intensities data at 296 and 3 000 K are in excellent agreement with the data in HITRAN, which provide a strong support for the calculations of partition function and line intensity at high temperature. Thereby, the line intensities and spectral simulations of nu(2) perpendicular to band at the higher temperatures 4 000 and 5 000 K were presented and the chang in line intensities with the temperature was discussed. For those transitions corresponding to rotational quantum number J >= 32 (including P, Q and R branch), the line intensities increase when temperature gradually increase from 296 K. The line intensities are up to the largest at around 1000 K and then weaken rapidly. For J < 32 (also including P, Q and R branch), the line intensities are the largest at 296 K and then weaken rapidly as temperature gradually increase.
