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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Relativistic GVVPT2 Multireference Perturbation Theory Description of the Electronic States of Y_2 and Tc_2
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Relativistic GVVPT2 Multireference Perturbation Theory Description of the Electronic States of Y_2 and Tc_2

机译：Y_2和Tc_2电子态的相对论GVVPT2多参考摄动理论描述

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摘要

The multireference generalized Van Vleck second-order perturbation theory (GVVPT2) method is used to describe full potential energy curves (PECs) of low-lying states of second-row transition metal dimers Y_2 and Tc_2, with scalar relativity included via the spin-free exact two-component (sf-X2C) Hamiltonian. Chemically motivated incomplete model spaces, of the style previously shown to describe complicated first-row transition metal diatoms well, were used and again shown to be effective. The studied states include the previously uncharacterized 2~1Σ_g~+ and 3~1Σ_g~+ PECs of Y_2. These states, together with 1~1Σ_g~+, are relevant to discussion of controversial results in the literature that suggest dissociation asymptotes that violate the noncrossing rule. The ground state of Y_2 was found to be X~5Σ_u~? (similar to Sc_2) with bond length R_e = 2.80 ?, binding energy D_e = 3.12 eV, and harmonic frequency ω_e = 287.2 cm~(?1), whereas the lowest 1~1Σ_g~+ state of Y_2 was found to lie 0.67 eV above the quintet ground state and had spectroscopic constants R_e = 3.21 ?, De = 0.91 eV, and ωe = 140.0 cm~(?1). Calculations performed on Tc_2 include study of the previously uncharacterized relatively low-lying 1~5Σ_g~+ and 1~9Σ_g~+ states (i.e., 0.70 and 1.84 eV above 1~1Σ_g~+, respectively). The ground state of Tc_2 was found to be X~3Σ_g~? with R_e = 2.13 ?, D_e = 3.50 eV, and ω_e = 336.6 cm~(?1) (for the most stable isotope, Tc-98) whereas the lowest ~1Σ_g~+ state, generally accepted to be the ground state symmetry for isovalent Mn_2 and Re_2, was found to lie 0.47 eV above the X~3Σ_g~? state of Tc_2. The results broaden the range of demonstrated applicability of the GVVPT2 method.
机译：使用多参考广义Van Vleck二级摄动理论（GVVPT2）方法来描述第二行过渡金属二聚体Y_2和Tc_2的低态的全势能曲线（PEC），并通过无自旋包括标量相对性精确的两分量（sf-X2C）哈密顿量。化学激发的不完全模型空间，以前显示的样式很好地描述了复杂的第一行过渡金属硅藻，已被使用，再次证明是有效的。研究状态包括以前未表征的Y_2的2〜1Σ_g〜+和3〜1Σ_g〜+ PEC。这些状态以及1〜1Σ_g〜+与文献中有争议的结果的讨论有关，这些结果表明违反渐近规则的解离渐近线。发现Y_2的基态为X〜5Σ_u〜？ （类似于Sc_2）的键长R_e = 2.80？，结合能D_e = 3.12 eV，谐波频率ω_e= 287.2 cm〜（？1），而Y_2的最低1〜1Σ_g〜+状态为0.67 eV处于五重态基态以上并且具有光谱常数R_e ＝3.21Ω，De ＝ 0.91eV，并且ωe＝ 140.0cm〜（Δ1）。在Tc_2上进行的计算包括研究先前未表征的相对较低的1〜5Σ_g〜+和1〜9Σ_g〜+状态（即分别在1〜1Σ_g〜+以上0.70和1.84 eV）。发现Tc_2的基态为X〜3Σ_g〜?。 R_e = 2.13？，D_e = 3.50 eV，ω_e= 336.6 cm〜（？1）（对于最稳定的同位素，Tc-98），最低的〜1Σ_g〜+状态通常被认为是等价的Mn_2和Re_2，位于X〜3Σ_g〜？之上0.47 eV。 Tc_2的状态。结果拓宽了已证明的GVVPT2方法适用性的范围。

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