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首页> 外文期刊>The Journal of Chemical Physics >PERTURBATION-DEPENDENT ATOMIC ORBITALS FOR THE CALCULATION OF SPIN-ROTATION CONSTANTS AND ROTATIONAL G TENSORS
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PERTURBATION-DEPENDENT ATOMIC ORBITALS FOR THE CALCULATION OF SPIN-ROTATION CONSTANTS AND ROTATIONAL G TENSORS

机译：计算自旋旋转常数和旋转G张量的微扰相关原子轨道

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摘要

Spin-rotation constants and rotational g tensors can be evaluated as second derivatives of the energy with respect to the rotational angular momentum and nuclear spin or angular momentum and external magnetic field, respectively. To overcome problems with the slow basis set convergence and the unphysical (gauge-)origin dependence in quantum chemical calculations of these two properties, we suggest the use of perturbation dependent atomic orbitals (rotational London orbitals), which depend explicitly on the angular momentum and the external magnetic field and are a generalization of the conventional London orbitals (also known as gauge-including atomic orbitals). It is shown that calculations of spin-rotation constants and rotational g tensors based on rotational London orbitals are closely related to London-orbital computations of nuclear shieldings and magnetizabilities. Test calculations at the Hartree-Fock self-consistent-field level for HF, N-2, CO, and CH2O demonstrate the superior convergence to the basis set limit provided by the rotational London orbitals. They suggest that future calculations employing rotational London orbitals in conjunction with highly correlated wave functions will be able to provide results of unprecedented accuracy for spin-rotation constants anti rotational g tensors. (C) 1996 American Institute of Physics. [References: 41]
机译：自旋旋转常数和旋转张量可以分别作为相对于旋转角动量和核自旋或角动量和外部磁场的能量的二阶导数来评估。为了克服慢基集收敛和这两种性质的量子化学计算中非物理（量具）起源的依赖性问题，我们建议使用与摄动有关的原子轨道（伦敦旋转轨道），该原子轨道明确取决于角动量和外部磁场，是常规伦敦轨道（也称为轨距和原子轨道）的推广。结果表明，基于旋转伦敦轨道的自旋旋转常数和旋转张量的计算与核屏蔽和磁化率的伦敦轨道计算密切相关。在HF，N-2，CO和CH2O的Hartree-Fock自洽场水平上进行的测试计算证明，其收敛性优于伦敦旋转轨道提供的基准集极限。他们认为，未来将旋转伦敦轨道与高度相关的波函数结合使用的计算将能够为自旋旋转常数和旋转张量提供前所未有的精度。 （C）1996年美国物理研究所。 [参考：41]

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