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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Potential Energy Curves for the 1Σ+ and 1,3Π States of CO
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Potential Energy Curves for the 1Σ+ and 1,3Π States of CO

机译：CO的1Σ+和1,3Π态的势能曲线

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摘要

Ab initio potential energy curves of CO are calculated to address a number of problems remaining in the interpretation of the experimental VUV absorption spectra. The calculations are of the type SCF MRSD-CI. We employed the aug-cc-pVQZ basis set for both carbon and oxygen, augmented with twelve diffuse functions, of s-, p-, and d-type, located on both atomic centers. We focus on the energy region 85 000 cm-1 < E < 110 000 cm-1 characterized by strong interactions between Rydberg and valence states. In this work we deal specifically with the 1Σ+, 1Π, and 3Π states lying in this region. Some of the relevant findings are as follows: The minimum of the C′1Σ+ valence state is found 1920 cm-1 above the value inferred from an extrapolation of experimental data. A new 1Π valence state, labeled E′, is found to perturb strongly the (X2Σ+)3pπ E1Π Rydberg state. The electrostatic perturbation of the (X2Σ+)3pπ c3Π Rydberg state by the k3Π valence state is confirmed. The energy position of the (A2Π)3sσ 3Π state, the triplet companion of the W1Π Rydberg state, is predicted.
机译：计算了CO的从头算势能曲线，以解决在解释VUV吸收光谱过程中仍然存在的许多问题。计算类型为SCF MRSD-CI。我们对碳和氧都采用了aug-cc-pVQZ基集，并在两个原子中心都增加了十二种s，p和d型扩散函数。我们专注于能量区域85 000 cm-1

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