NASA Ames Research Center, Moffett Field, CA 94035-1000, USA.
Spectrochim Acta A Mol Biomol Spectrosc. 2014 Feb 5;119:76-83. doi: 10.1016/j.saa.2013.03.092. Epub 2013 Apr 11.
In this work, computational procedures are employed to compute the rotational and rovibrational spectra and line lists for H2O, CO2, and SO2. Building on the established use of quartic force fields, MP2 and CCSD(T) Dipole Moment Surfaces (DMSs) are computed for each system of study in order to produce line intensities as well as the transition energies. The computed results exhibit a clear correlation to reference data available in the HITRAN database. Additionally, even though CCSD(T) DMSs produce more accurate intensities as compared to experiment, the use of MP2 DMSs results in reliable line lists that are still comparable to experiment. The use of the less computationally costly MP2 method is beneficial in the study of larger systems where use of CCSD(T) would be more costly.
在这项工作中，我们运用计算程序来计算 H2O、CO2 和 SO2 的转动和 rovibrational 光谱和线列表。在建立的四次力场的基础上，我们为每个研究系统计算了 MP2 和 CCSD(T) 偶极矩曲面（DMS），以产生线强度和跃迁能量。计算结果与 HITRAN 数据库中可用的参考数据有明显的相关性。此外，尽管 CCSD(T) DMS 产生的强度比实验更准确，但 MP2 DMS 的使用会产生可靠的线列表，这些列表仍然与实验相媲美。在研究更大的系统时，使用计算成本较低的 MP2 方法是有益的，因为 CCSD(T) 的使用成本更高。
