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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Dissociation Potential Curves of Low-Lying States in Transition Metal Hydrides. 2. Hydrides of Groups 3 and 5
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Dissociation Potential Curves of Low-Lying States in Transition Metal Hydrides. 2. Hydrides of Groups 3 and 5

机译：过渡金属氢化物中低键态的解离势能曲线。 2.第3和第5组的氢化物

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摘要

The dissociation energy curves of low-lying spin-mixed states for Group 5 hydrides (VH, NbH, and TaH), as well as Group 3 hydrides (ScH, YH, and LaH), have been calculated by using both effective core potential (ECP) and all-electron (AE) approaches. The two approaches are based on the multiconfiguration self-consistent field (MCSCF) method, followed by second-order configuration interaction (SOCI) calculations: the first method employs an ECP basis set proposed by Stevens and co-workers (SBKJC) augmented by a set of polarization functions, and spin-orbit coupling effects are estimated with a one-electron approximation, using effective nuclear charges. The second method employs a double- basis set developed by Huzinaga (MIDI) and three sets of p functions are added to both transition element and hydrogen and one set of f functions is also added to the transition element. The relativistic elimination of small components (RESC) scheme and full Breit-Pauli Hamiltonian are employed in the AE approaches to incorporate relativistic effects. The present paper reports a comprehensive set of theoretical results including the dissociation energies, equilibrium distances, electronic transition energies, harmonic frequencies, anharmonicities, and rotational constants for several low-lying spin-mixed states in the hydrides, filling a considerable gap in available data for these molecules. Transition moments are also computed among the spin-mixed states, and qualitative agreement is obtained for Group 3 hydrides in comparison with the experimental results reported by Ram and Bernath. Peak positions of emission spectra in Group 5 hydrides are also predicted.
机译：第5组氢化物（VH，NbH和TaH）以及第3组氢化物（ScH，YH和LaH）的低能自旋混合态的解离能曲线已通过使用两种有效核电势（ ECP）和全电子（AE）方法。两种方法均基于多配置自洽字段（MCSCF）方法，然后进行二阶配置交互（SOCI）计算：第一种方法采用了Stevens和同事（SBKJC）提出的ECP基础集，并增加了ACP。使用有效核电荷，通过单电子近似估计极化函数集和自旋轨道耦合效应。第二种方法使用Huzinaga（MIDI）开发的双基集，并且将三组p函数添加到过渡元素和氢中，并且将一组f函数也添加到过渡元素。 AE方法中采用了相对论消除小组件（RESC）方案和完整的Breit-Pauli Hamiltonian来纳入相对论效应。本文报道了一组综合的理论结果，包括氢化物中几个低位自旋混合态的解离能，平衡距离，电子跃迁能，谐波频率，非谐性和旋转常数，填补了现有数据中的一个空白这些分子。还计算了自旋混合状态之间的跃迁矩，与Ram和Bernath报告的实验结果相比，第3组氢化物获得了定性一致性。还可以预测第5组氢化物中发射光谱的峰值位置。

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