Studies on the electric dipole moment function and line parameters for high overtone bands of NO
Studies on the electric dipole moment function and line parameters for high overtone bands of NO
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DOI：
10.1016/j.jqsrt.2014.03.015
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发表时间：
2014-07-01
影响因子：
2.3
通讯作者：
Wu, Jie
中科院分区：
文献类型：
--
作者：
Chen, Huajun;Cheng, Xin Lu;Wu, Jie
一个准确的电偶极矩函数（EDMF）已通过拟合最好的可用数据，包括纯转动带0-0的个人振转跃迁一氧化氮。线强度计算使用拟合EDMF同意更好地与测量比目前的HITRAN数据库。此外，在aug-cc-pV 6 Z（aV 6 Z）基组下，采用多参考平均二次耦合团簇（AQCC）方法，得到了精确的从头算势能曲线（PEC）和EDMF.用Rydberg-Klein-Rees（RKR）势和拟合的EDMF计算的振动跃迁矩与实验结果吻合较好，表明在有效范围内，本文拟合的EDMF比其他拟合的EDMF更精确.我们的从头算振动跃迁矩符合更好地与实验数据比使用以前的理论PEC和EDMF的计算，特别是在高泛音。我们期望本研究将有助于过渡包括高v和高泛音带的NO.（C）2014 Elsevier Ltd.版权所有。
An accurate electric dipole moment function (EDMF) has been obtained by fitting the best available data including the pure rotational band 0-0 for individual ro-vibrational transitions for nitric oxide. Line intensities calculated using the fitted EDMF agree better with the measurements than the current HITRAN database. Moreover, the accurate ab initio potential energy curve (PEC) and EDMF were found using the multi-reference averaged quadratic coupled-cluster (AQCC) approach with the basis set aug-cc-pV6Z (aV6Z). The good agreement of the vibrational transition moments, computed using the Rydberg-Klein-Rees (RKR) potential and the fitted EDMFs, with experiments shows the present fitted EDMF could be more accurate than other fitted ones at the valid range. Our ab initio vibrational transition moments agree better with experimental data than the ones calculated using the previous theoretical PEC and EDMF, especially at the high overtones. We expect that the present study will be helpful for the transitions including high v and high overtone bands of NO. (C) 2014 Elsevier Ltd. All rights reserved.