Abstract

A new line list transition for the water molecule is presented. The line lists is created on the basis of VoTe calculations using cutoff values of 25 000 cm^–1 in transition wavenumber and J max = 50. Calculations use the high accuracy, empirical potential energy surface (PES) of Bubukina et al. LTP2011 and the CVR water dipole moment surface (DMS) of Lodi et al. (2011). Vibration–rotation energy levels up to J = 50 are computed using DVR3D; a novel method of labeling is used which allows more thorough labelling of the energy levels with approximate vibrational and rotational quantum numbers than previous water line lists.

中文翻译：

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VoTe室温H 2 16 O线路清单，最大25 000 cm –1

摘要

提出了水分子的新线列表过渡。线列表是根据VoTe计算创建的，使用的跃迁值为25 000 cm ^–1的截止值，且J max =50。计算使用Bubukina等人的高精度，经验性的势能面（PES）。Ldi等人的LTP2011和CVR水偶极矩表面（DMS）。（2011）。使用DVR3D可计算高达J = 50的振动-旋转能级；使用一种新颖的标记方法，与以前的水位线列表相比，该方法可以用近似的振动和旋转量子数更彻底地标记能级。