Assessment of the Accuracy of Shape-Consistent Relativistic Effective Core Potentials Using Multireference Spin-Orbit Configuration Interaction Singles and Doubles Calculations of the Ground and Low-Lying Excited States of U~(4+) and U~(5+)

Eric V. Beck; Scott R. Brozell; Jean-Philippe Blaudeau; Larry W. Burggraf; Russell M. Pitzer

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Assessment of the Accuracy of Shape-Consistent Relativistic Effective Core Potentials Using Multireference Spin-Orbit Configuration Interaction Singles and Doubles Calculations of the Ground and Low-Lying Excited States of U~(4+) and U~(5+)

机译：使用U〜（4+）和U〜（5+）的基态和低倾斜激发态的多参考自旋轨道构型相互作用单次和双次计算来评估形状一致的相对论有效核心电势的精度

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Multireference spin-orbit configuration interaction calculations were used to determine the accuracy of 60-, 68-, and 78-electron shape-consistent relativistic effective core potentials (RECPs) for uranium V and VI ground and low-lying excited states. Both 5fn and (5f6d)n, (n ) 1, 2) reference spaces were investigated using correlation-consistent double- quality basis sets. Accuracy was assessed against gas-phase experimental spectra. The 68-electron RECP calculations yielded low relative and rms errors and predicted the empirical ordering of states most consistently.

机译：多参考自旋轨道配置相互作用计算用于确定铀V和VI基态和低激发态的60电子，68电子和78电子形状一致的相对论有效核心电势（RECP）的准确性。使用相关一致的双质量基集对5fn和（5f6d）n，（n）1、2）参考空间进行了研究。相对于气相实验光谱评估准确性。 68电子RECP计算得出相对和均方根误差低，并且最一致地预测了状态的经验顺序。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2009年第45期|共6页
作者
Eric V. Beck; Scott R. Brozell; Jean-Philippe Blaudeau; Larry W. Burggraf; Russell M. Pitzer;
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正文语种 eng
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Assessment; Accuracy; Doubles Calculations;

机译：评估;准确性;双精度计算;

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1. Assessment of the Accuracy of Shape-Consistent Relativistic Effective Core Potentials Using Multireference Spin-Orbit Configuration Interaction Singles and Doubles Calculations of the Ground and Low-Lying Excited States of U~(4+) and U~(5+) [J] . Eric V. Beck, Scott R. Brozell, Jean-Philippe Blaudeau, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2009,第45期

机译：使用U〜（4+）和U〜（5+）的基态和低倾斜激发态的多参考自旋轨道构型相互作用单次和双次计算来评估形状一致的相对论有效核心电势的精度
2. Potential energy curves for the ground and low-lying excited states of IBr calculated with relativistic effective core potentials and spin-orbit interactions [J] . Pittner J., Jungwirth P. Chemical Physics Letters . 2000,第3a4期

机译：用相对论有效核心势和自旋轨道相互作用计算的IBr基态和低激发态势能曲线
3. Potential energy curves for the ground and low-lying excited states of IBr calculated with relativistic effective core potentials and spin-orbit interactions [J] . Pittner Jiri Chemical Physics Letters . 2000,第1a2期

机译：用相对论有效核心势和自旋轨道相互作用计算的IBr基态和低激发态势能曲线
4. Stochastic Dynamics Of A Single Laser-driven Molecule With Double Well Potentials In Ground and Excited Electronic States [C] . Kilin, S.Y., Nizovtsev, . 1998

机译：处于基态和激发电子态的具有双阱势的单激光驱动分子的随机动力学
5. Fast multireference configuration interaction: Methods and applications for ground and excited states. [D] . Chwee, Tsz Sian. 2010

机译：快速多参考配置交互：基态和激发态的方法和应用。
6. Dissociation of ground and nσ* states of CF3Cl using multireference configuration interaction with singles and doubles and with multireference average quadratic coupled cluster extensivity corrections [O] . Lucena Jr Juracy R., Ventura Elizete, Monte Silmar A. do, 2007

机译：CF3Cl的基态和nσ*状态通过单键和双键多参考配置相互作用以及多参考平均二次耦合簇扩展性校正进行解离
7. Pseudospectral Multireference Single and Double Excitation ConfigurationInteraction [R] . Martinez, T. J., Carter, E. A. 1993

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Assessment of the Accuracy of Shape-Consistent Relativistic Effective Core Potentials Using Multireference Spin-Orbit Configuration Interaction Singles and Doubles Calculations of the Ground and Low-Lying Excited States of U~(4+) and U~(5+)

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