First-principles calculation of electron spin-rotation tensors

Tarczay G.; Szalay P.G.; Gauss J.

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >First-principles calculation of electron spin-rotation tensors

【24h】

First-principles calculation of electron spin-rotation tensors

机译：电子自旋旋转张量的第一性原理计算

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

Using Curl's Hamiltonian (Curl, R. F. Mol. Phys. 1965, 9, 585) first-principles calculations at the HartreeFock and various coupled-cluster (CC) levels based on a perturbative scheme are reported. The effects of basis-set dependence and electron correlation have been investigated by performing benchmark calculations for a set of radicals comprising 12 species and 14 electronic states. In comparison to experimental results, the electron spin-rotation tensor is obtained with a 1015% accuracy when using the CC singles and doubles approximation and a triple-ζ quality basis set. Some improvements are seen when triple excitations are considered via the CC singles, doubles, and triples model.

机译：使用Curl的哈密顿量（Curl，R.F.Mol.Phys.1965，9，585），在HartreeFock和基于扰动方案的各种耦合簇（CC）水平下计算第一原理。通过对一组包含12个物种和14个电子态的自由基进行基准计算，研究了基集相关性和电子相关性的影响。与实验结果相比，使用CC单双近似和三ζ质量基集时，电子自旋旋转张量的准确度为1015％。通过CC单，双和三重模型考虑三次激励时，可以看到一些改进。

著录项

来源
《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2010年第34期|共7页
作者
Tarczay G.; Szalay P.G.; Gauss J.;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类
关键词

相似文献

外文文献
中文文献
专利

1. First-principles calculation of electron spin-rotation tensors [J] . Tarczay G., Szalay P.G., Gauss J. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2010,第34期

机译：电子自旋旋转张量的第一性原理计算
2. Influence of the nuclear charge distribution and electron correlation effects on magnetic shieldings and spin-rotation tensors of linear molecules [J] . Agustin Aucar I., Gimenez Carlos A., Aucar Gustavo A. RSC Advances . 2018,第36期

机译：核电分布和电子相关效应对线性分子磁屏蔽和旋转旋转张力的影响
3. First-principles dynamical calculation of a pump-probe scenario for the spin flip on NiO: Dynamical vs static calculation of the susceptibility tensor [J] . Georgios Lefkidis, Wolfgang Huebner Physical review . 2013,第1期

机译：NiO上自旋翻转的泵浦探针方案的第一性原理动力学计算：磁化率张量的动态与静态计算
4. First-principles calculation of electronic structure of turbostratic graphene for high-responsivity infrared detection with enhanced photogating [C] . Satoshi Okuda, Masaaki Shimatani, Shoichiro Fukushima, Conference on Infrared Technology and Applications . 2020

机译：增强光闸作用的高响应红外探测中的层状石墨烯电子结构的第一性原理计算
5. First-principles Calculations of Nuclear Magnetic Resonance Chemical Shielding Tensors in Complex Ferroelectric Perovskites. [D] . Pechkis, Daniel Lawrence. 2011

机译：复杂铁电钙钛矿中核磁共振化学屏蔽张量的第一性原理计算。
6. Data on atomic structures of precipitates in an Al-Mg-Cu alloy studied by high resolution transmission electron microscopy and first-principles calculations [O] . Xuanliang Chen, Calin D. Marioara, Sigmund J. Andersen, 2021

机译：通过高分辨率透射电子显微镜和第一原理计算研究了Al-Mg-Cu合金中沉淀物原子结构的数据
7. Comment on “Perturbation-dependent atomic orbitals for the calculation of spin-rotation constants and rotational g tensors” J. Chem. Phys. 105, 2804 (1996) [O] . S. M. Cybulski, D. M. Bishop 1997

机译：评论“用于计算自旋旋转常数和旋转G张量的扰动依赖性原子轨道”J。化学。物理。 105,2804（1996）
8. First-Principles Theory and Calculations of Electronic g-tensor Elements for Paramagnetic Defects in Semiconductors and Insulators [R] . Grein, F. 2002

机译：半导体和绝缘子中顺磁性缺陷电子g-张量元的第一性原理和计算

First-principles calculation of electron spin-rotation tensors

摘要

著录项

相似文献

相关主题

期刊订阅