【摘要】 采用乘积近似法计算了氰化氢分子H12C14N的总配分函数,其中转动配分函数考虑了离心扭曲修正,振动配分函数采用谐振子近似。利用计算所得配分函数和文献提供的实验振动跃迁矩平方及Herman-Wallis因子系数,计算了氰化氢分子H12C14Nν2垂直带,即0110-0000跃迁在常温和高温下的线强度,并与HITRAN数据库的数据进行了比较。结果显示,在296K及温度高达3000K时,计算所得谱线强度与HI-TRAN数据库提供的结果均符合较好。表明对氰化氢分子H12C14N高温下的分子配分函数和线强度的计算是可靠的。进一步计算了0110-0000跃迁带在更高温度4000和5000K的线强度及模拟光谱,并总结了该跃迁带中的谱线强度随温度的变化规律:对于转动量子数J≥32的跃迁谱线(包括P支、Q支和R支),当温度从296K逐渐增加时,其线强度迅速增加,到1000K附近达到最大值,然后迅速减弱。对于转动量子数J<32的跃迁谱线(同样包括P支、Q支和R支),线强度在296K时最大,然后随温度的升高迅速减弱。更多还原

【Abstract】 The total internal partition sums(TIPS)were calculated for H12C14N with the product approximation.For rotational partition sums Qrot,the centrifugal distortion corrections were taken into account.The calculation method for the vibrational partition sums Qvib is the harmonic oscillator approximation.The line intensities of ν2 ⊥ band(0110-0000 transition)of H12C14N 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 ν2 ⊥ 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.更多还原