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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. I. Hydrides of Group 4
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Dissociation Potential Curves of Low-Lying States in Transition Metal Hydrides. I. Hydrides of Group 4

机译：过渡金属氢化物中低键态的解离势能曲线。 I.第4组的氢化物

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摘要

The dissociation energy curves of low-lying spin-mixed states for Group 4 hydrides, TiH, ZrH, and HfH, have been calculated using both effective core potential and all-electron approaches. A comprehensive set of theoretical results including the dissociation energies, equilibrium distances, harmonic frequencies, anharmonicities, rotational constants, and dipole moments are reported for these molecules. We present results for both ground and a few excited states, filling a considerable gap in available data for these molecules. Absorption spectra are also predicted on the basis of the results. The present study uses three methods, all based on the multiconfigurational self-consistent field (MCSCF) method, augmented by second-order configuration interaction (SOCI), with either an effective core potential basis set (SBKJC) or a double-ζ basis set (MIDI): (i) MCSCF + SOCI/SBKJC(f,p) with a one-electron approximation using effective nuclear charges, (ii) MCSCF + SOCI/MIDI(3p,3p) with the full Breit-Pauli Hamiltonian, and (iii) MCSCF + SOCI/MIDI(3p,3p) with the relativistic elimination of the small component scheme and full Breit-Pauli Hamiltonian. The results are compared with previous theoretical studies and available experimental data reported previously. Good agreement is obtained between the results obtained when the first and third methods are used.
机译：使用有效的核电势和全电子方法计算了第4组氢化物TiH，ZrH和HfH的低能自旋混合态的解离能曲线。报道了这些分子的一组完整的理论结果，包括解离能，平衡距离，谐波频率，非谐性，旋转常数和偶极矩。我们提出了基态和一些激发态的结果，填补了这些分子的可用数据中的相当大的空白。根据结果​​也可以预测吸收光谱。本研究使用三种方法，所有方法均基于多配置自洽场（MCSCF）方法，并通过二阶配置交互作用（SOCI）进行了增强，并带有有效核心势能基集（SBKJC）或双ζ基集。 （MIDI）：( i）使用有效核电荷以单电子近似的MCSCF + SOCI / SBKJC（f，p），（ii）具有完整的Breit-Pauli Hamiltonian的MCSCF + SOCI / MIDI（3p，3p），和（iii）MCSCF + SOCI / MIDI（3p，3p），相对论地消除了小分量方案和完整的Breit-Pauli Hamiltonian。将结果与先前的理论研究和先前报道的可用实验数据进行比较。使用第一种方法和第三种方法时获得的结果之间获得了很好的一致性。

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