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首页> 外文期刊>The Journal of Chemical Physics >A highly accurate ab initio dipole moment surface for the ground electronic state of water vapour for spectra extending into the ultraviolet
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A highly accurate ab initio dipole moment surface for the ground electronic state of water vapour for spectra extending into the ultraviolet

机译：高度精确的AB初始偶极偶极矩表面，用于延伸到紫外线的光谱的地面电子蒸汽状态

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A new global and highly accurate ab initio dipole moment surface (DMS) for water vapour is presented. This DMS is based on a set of 17 628 multi-reference configuration interaction data points that were calculated with the aug-cc-pCV6Z basis set with the Douglas-Kroll-Hess Hamiltonian; tests are performed at several other levels of ab initio theory. This new "CKAPTEN" DMS improves agreement with recent experimental measurements compared with previous models that poorly predicted some bands in the infrared while also maintaining or improving on the agreement for all remaining strong lines. For high overtones located in both the visible and the near ultraviolet regions, our predicted intensities all lie within 10% of recent atmospheric observations. A crossing of energy levels in the nu(1) fundamental and 2 nu(2) states is seen to offset transition intensities in the nu(1) fundamental band; residual inaccuracies within the potential energy surface used is the cause of this problem. (C) 2018 Author(s).
机译：提出了一种用于水蒸气的新的全球和高度准确的AB初始偶极偶极矩表面（DMS）。该DMS基于一组17 628多参考配置交互数据点，该数据点与Aug-CC-PCV6z的基础设置了Douglas-Kroll-Hess Hamiltonian;测试是在其他几个水平的AB Initio理论上进行的。这种新的“CKAPTEN”DMS改善了与最近的实验测量值相比，与以前的模型相比，这在红外线中的某些乐队中的某些乐队不良，同时也保持或改善了所有剩余强力线的协议。对于位于可见光和近紫外地区的高泛音，我们的预测强度都在最近的大气观测的10％以内。在NU（1）基本和2肢（2）州的能量水平的交叉被认为是抵消NU（1）基本乐队的过渡强度;所使用的潜在能量表面内的残余不准确性是这个问题的原因。 （c）2018年作者。

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