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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Multireference Correlation Calculations for the Ground States of VO~(+/0/-) Using Correlation Consistent Basis Sets
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Multireference Correlation Calculations for the Ground States of VO~(+/0/-) Using Correlation Consistent Basis Sets

机译：基于相关一致基集的VO〜（+ / 0 /-）基态的多参考相关计算

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摘要

Highly correlated multireference calculations for the ground states of the VO~(+/0/-) species are presented. We use extrapolation techniques to estimate correlation energies at the basis set limit. Correlation consistent basis sets for vanadium have been constructed for this purpose. Binding energies, bond distances, and vibrational frequencies have been calculated. Excellent agreement between the calculated and experimental values is reached for the cation and the neutral molecule. We present highly accurate theoretical estimates for the properties of the VO anion. Furthermore, we confirm previous assignments of its ground state which is found to be ~3∑~-.
机译：给出了VO〜（+ / 0 /-）物种基态的高度相关的多参考计算。我们使用外推技术估算基集极限处的相关能量。为此，已经建立了钒的相关一致基准集。已计算出结合能，结合距离和振动频率。对于阳离子和中性分子，在计算值和实验值之间达到了极好的一致性。我们为VO阴离子的性质提供了高度准确的理论估计。此外，我们确认先前的基态分配为〜3∑〜-。

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