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首页> 外文期刊>The Journal of Chemical Physics >RELATIVISTIC EFFECTS ON ELECTRIC PROPERTIES OF MANY-ELECTRON SYSTEMS IN SPIN-AVERAGED DOUGLAS-KROLL AND PAULI APPROXIMATIONS
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RELATIVISTIC EFFECTS ON ELECTRIC PROPERTIES OF MANY-ELECTRON SYSTEMS IN SPIN-AVERAGED DOUGLAS-KROLL AND PAULI APPROXIMATIONS

机译：自旋平均道格拉斯-克罗尔和保利近似中对许多电子系统电学性质的相对论影响

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摘要

Relativistic effects and electron correlation effects on the dipole moments of the coinage metal hydrides are investigated and compared employing one-component (scalar) relativistic approximations based on the mass-velocity and Darwin operator and, alternatively, the Douglas-Kroll-transformed spin-averaged no-pair Hamiltonian. The former of the two operators is found to perform quite accurately for CuH and AgH. For AuH the limits of the Pauli approximation seem to be reached, as can be inferred from a comparison with the values obtained within the spin-averaged Douglas-Kroll no-pair formalism. The coupled cluster calculations in the Douglas-Kroll no-pair approximation for relativistic effects establish the dipole moment values of the coinage metal hydrides as equal to 1.05 a.u. for CuH, 1.14 a.u. for AgH and 0.52 for AuH. The corresponding non-relativistic results are 1.14 a.u., 1.36 a.u., and 1.22 a.u., respectively. Some formal problems arising in applications of the Douglas-Kroll no-pair approximation are discussed. It is shown that the Hellmann-Feynman theorem leads to a rather complicated form of the first-order energy change due to external perturbation. The usual expectation value formula is, however, valid through terms proportional to 1/c(4) and can be used in most applications. The invariance property with respect to a shift in the external potential is addressed for the Douglas-Kroll no-pair approximation in a finite basis set. (C) 1996 American Institute of Physics. [References: 71]
机译：研究并比较了对造币金属氢化物的偶极矩的相对论效应和电子相关效应，并采用了基于质量速度和Darwin算子的一元（标量）相对论近似方法，或者对Douglas-Kroll变换的自旋平均进行了比较不成对的哈密顿量。发现这两个算子中的前一个对于CuH和AgH表现相当准确。对于AuH，似乎可以达到Pauli逼近的极限，这可以通过与自旋平均的Douglas-Kroll无对形式主义中获得的值进行比较来推断。相对论效应在道格拉斯-克罗尔（Douglas-Kroll）无对近似中的耦合簇计算确定了造币金属氢化物的偶极矩值等于1.05a.u。对于CuH，a.u.1.14 AgH为0.52，AuH为0.52。相应的非相对论结果分别为1.14 a.u.，1.36 a.u.和1.22 a.u.。讨论了在Douglas-Kroll无对近似应用中出现的一些形式问题。结果表明，由于外部扰动，Hellmann-Feynman定理导致一阶能量变化的相当复杂的形式。但是，通常的期望值公式通过与1 / c（4）成比例的项才有效，并且可以在大多数应用中使用。对于Douglas-Kroll无对近似在有限基集中的问题，解决了与外部电势变化有关的不变性。 （C）1996年美国物理研究所。 [参考：71]

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