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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Electron-Spin Magnetic Moments (g Factors) of the Oxides LiO, NaO, and the Superoxides LiO_2, NaO_2. An ab Initio Study
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Electron-Spin Magnetic Moments (g Factors) of the Oxides LiO, NaO, and the Superoxides LiO_2, NaO_2. An ab Initio Study

机译：氧化物LiO，NaO和超氧化物LiO_2，NaO_2的电子自旋磁矩（g因子）。从头算研究

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摘要

The electron-spin magnetic moments of the superoxides LiO_2 and NaO_2, as parametrized by the g factors, are studied at the uncorrelated (ROHF) and correlated (MRCI) ab initio levels. The present method, which uses a perturbative approach complete to second order, is based on the Breit-Pauli Hamiltonian. In the standard C_(2v) notation for the MO_2 radicals, #DELTA#g_(yy) > #DELTA#g_(zz) |#DELTA#g_(xx)|, where #DELTA#g_(aa) = #DELTA#g_(aa)-g_e. The perpendicular component #DELTA#g_(xx), which is small and negative, is dictated by first-order terms (ground-state expectation values). The in-plane components #DELTA#g_(yy) and #DELTA#g_(zz) are large and positive. #DELTA#g_(yy) is governed by the second-order magnetic coupling between X~2A_2 and 1~2B_2 (electron excitation from the highest b_2 MO into the a_2(#pi# SOMO), and #DELTA#g_(zz) by the coupling with two ~2A_1 states (excitations from the two highest a_1 MOs into #pi#~*). The calculated data reproduce the experimental trends reasonable well. For the ground state X~2A_2, the MRCI results for #DELTA#g_(xx), triangle open g_(yy), #DELTA#g_(yy) (in ppm, with ppm = 10~(-6)) are -373 (-350), 56 800 (56 250), 7273 (6600) for LiO_2; and -393 (150), 110 492 (108 600), 6868 (4600) for NaO_2, with the experimental results given in parentheses (average from Ar and Kr matrices). For comparison purposes, the g shifts of the low-lying excited state 1~2B_2 of LiO_2 and NaO_2, as well as the magnetic coupling parameters for O_2~-, LiO, and NaO, are also reported.
机译：由g因子参数化的超氧化物LiO_2和NaO_2的电子自旋磁矩是在不相关（ROHF）和相关（MRCI）从头计算的。本方法是使用Breit-Pauli哈密顿量法，该方法使用完全扰动到二阶的摄动方法。在MO_2部首的标准C_（2v）表示法中，＃DELTA＃g_（yy）>＃DELTA＃g_（zz） |＃DELTA＃g_（xx）|，其中＃DELTA＃g_（aa）=＃ DELTA＃g_（aa）-g_e。垂直分量＃DELTA＃g_（xx）小且为负，由一阶项（基态期望值）决定。平面内分量＃DELTA＃g_（yy）和＃DELTA＃g_（zz）大且为正。 ＃DELTA＃g_（yy）由X〜2A_2和1〜2B_2之间的二阶磁耦合控制（电子从最高b_2 MO激发到a_2（＃pi＃SOMO）和＃DELTA＃g_（zz）通过与两个〜2A_1状态耦合（两个最高的a_1 MO激发到＃pi＃〜*中），计算出的数据很好地再现了实验趋势;对于基态X〜2A_2，＃DELTA＃g_的MRCI结果（xx），三角形开口g_（yy），＃DELTA＃g_（yy）（以ppm为单位，ppm = 10〜（-6））是-373（-350），56 800（56 250），7273（6600） ;对于LiO_2;）和-393（150），110492（108600），6868（4600）对于NaO_2，实验结果用括号括起来（来自Ar和Kr矩阵的平均值）。还报道了LiO_2和NaO_2的低激发态1〜2B_2，以及O_2〜-，LiO和NaO的磁耦合参数。

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