磷化氢室温谱线表的计算
A Computed Room Temperature Line List for Phosphine
摘要：
利用新改进的势能面和先前构造的从头算电偶极矩面计算了磷化氢（31 PH 3）的室温转振跃迁谱线.能级，爱因斯坦A系数和跃迁强度计算使用这些表面和变分方法的核运动问题中实施的程序TROVE。计算振转光谱，覆盖波数范围0至8000 cm-1。由此产生的线列表，这是适合的温度高达300 K，由560万能级之间的总共1.37亿转换。几个频带中心被移位以更好地匹配实验过渡频率。将该线路表与最新的HITRAN数据库和其他实验室来源进行比较。过渡波长和强度一般被发现是在良好的协议与现有的实验数据，特别是接近协议的旋转光谱。建立的理论数据和现有的实验数据之间的比较进行了分析，并为今后的改进和分配到HITRAN数据库的建议。
英文摘要：
An accurate and comprehensive room temperature rotation-vibration transition line list for phosphine (31PH3) is computed using a newly refined potential energy surface and a previously constructed ab initio electric dipole moment surface. Energy levels, Einstein A coefficients and transition intensities are computed using these surfaces and a variational approach to the nuclear motion problem as implemented in the program TROVE. A ro-vibrational spectrum is computed, covering the wavenumber range 0 to 8000 cm-1. The resulting line list, which is appropriate for temperatures up to 300 K, consists of a total of 137 million transitions between 5.6 million energy levels. Several of the band centres are shifted to better match experimental transition frequencies. The line list is compared to the most recent HITRAN database and other laboratorial sources. Transition wavelengths and intensities are generally found to be in good agreement with the existing experimental data, with particularly close agreement for the rotational spectrum. An analysis of the comparison between the theoretical data created and the existing experimental data is performed, and suggestions for future improvements and assignments to the HITRAN database are made.
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