Bond orbitals from chemical valence theory

Michalak A; Mitoraj M; Ziegler T

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Bond orbitals from chemical valence theory

【24h】

Bond orbitals from chemical valence theory

机译：化学价键理论的键轨道

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

Two sets of orbitals are derived, directly connected to the Nalewajski-Mrozek valence and bond-multiplicity indices: Localized Orbitals from the Bond-Multiplicity Operator (LOBO) and the Natural Orbitals for Chemical Valence (NOCV). LOBO are defined as the eigenvectors of the bond-multiplicity operator. The expectation value of this operator is the corresponding bond index. Thus, the approach presented here allows for a discussion of localized orbitals and bond multiplicity within one common framework of chemical valence theory. Another set of orbitals discussed in the present work, NOCV, are defined as eigenvectors of the overall chemical valence operator. This set of orbitals can be especially useful for a description of bonding in transition metal complexes, as it allows for separation of the deformation density contributions originating from the ligand -> metal donation and metal -> ligand back-donation.

机译：导出了两组与Nalewajski-Mrozek价和键多重性指数直接相关的轨道：来自键多重性算子（LOBO）的局部轨道和化学价自然轨道（NOCV）。 LOBO被定义为键多重性算子的特征向量。该运算符的期望值是相应的债券指数。因此，这里介绍的方法允许在化学价理论的一个通用框架内讨论局部轨道和键的多重性。本工作中讨论的另一组轨道NOCV被定义为整体化学价算子的特征向量。这组轨道对于过渡金属络合物中的键合描述特别有用，因为它可以分离源自配体->金属捐赠和金属->配体反捐赠的变形密度贡献。

著录项

来源
《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2008年第9期|共7页
作者
Michalak A; Mitoraj M; Ziegler T;
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
2-PARTICLE DENSITY-MATRIX; FOCK-SLATER CALCULATIONS; MOLECULAR-ORBITALS; DIFFERENCE APPROACH; ORDER; INDEXES; APPROXIMATION; COUPLINGS; ABINITIO; ENERGY;

机译：两粒子密度矩阵;福克-斯拉特板计算;分子轨道;差分法;阶数;索引;逼近;耦合;组合;能量;

相似文献

外文文献
中文文献
专利

1. Nonorthogonal orbital based n-body reduced density matrices and their applications to valence bond theory. III. Second-order perturbation theory using valence bond self-consistent field function as reference [J] . Zhenhua Chen, Xun Chen, Fuming Ying, The Journal of Chemical Physics . 2014,第13期

机译：基于非正交轨道的n体约化密度矩阵及其在价键理论中的应用。三，以价键自洽场函数为参考的二阶摄动理论
2. Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. I. Hamiltonian matrix elements between internally contracted excited valence bond wave functions [J] . Chen Z., Chen X., Wu W. The Journal of Chemical Physics . 2013,第16期

机译：基于非正交轨道的N体约化密度矩阵及其在价键理论中的应用。一，内部收缩的激发价键波函数之间的哈密顿矩阵元
3. Bond orbitals from chemical valence theory [J] . Michalak A, Mitoraj M, Ziegler T The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第9期

机译：化学价键理论的键轨道
4. The roles of 4f and 5f orbitals in bonding: a magnetochemical, crystal field, density functional theory, and multi- reference wavefunction study [C] . Wayne W. Lukens, Manfred Speldrich, Ping Yang Rare Earth Research Conference . 2019

机译：4F和5F轨道在粘合中的作用：磁化学，晶体场，密度泛函理论和多参考挥发性研究
5. Molecular orbital, generalized valence bond, and complete active space calculations on transition metal compounds with agostic hydrogen and bridging carbonyls: New basis sets, geometry of trichloromethyltitanium, and bonding of bis(cyclopentadienyldicarbonylchromium). [D] . Williamson, Rodney Lowell. 1989

机译：含氢和桥联羰基的过渡金属化合物的分子轨道，广义价键和完整的活性空间计算：新的基集，三氯甲基钛的几何形状和双（环戊二烯基二羰基铬）的键合。
6. Valence Bond Theory—Its Birth Struggles with Molecular Orbital Theory Its Present State and Future Prospects [O] . Sason Shaik, David Danovich, Philippe C. Hiberty 2021

机译：价值债券理论 - 它的出生与分子轨道理论的斗争目前的国家和未来前景
7. Spin and orbital valence bond solids in a one-dimensional spin-orbital system: Schwinger boson mean-field theory [O] . Li, P, Shen, SQ 2005

机译：一维自旋轨道系统中的自旋和轨道价键固体：schwinger玻色子平均场理论

Bond orbitals from chemical valence theory

摘要

著录项

相似文献

相关主题

期刊订阅