Determination of energies and electronic densities of functional groups according to partitionings in the physical space

Alcoba DR; Ona O; Torre A; Lain L; Bochicchio RC

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Determination of energies and electronic densities of functional groups according to partitionings in the physical space

【24h】

Determination of energies and electronic densities of functional groups according to partitionings in the physical space

机译：根据物理空间中的分区确定官能团的能量和电子密度

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

This work formulates our previously reported partitionings of the first-order reduced density matrix and the molecular electronic energy using for both quantities an identical mathematical framework. The procedure provides a consistent and rigorous scheme for extending our algorithms to unions of atomic domains, in order to describe molecular fragments which can be identified as functional groups. Numerical determinations, performed in several series of organic compounds and clusters, support the reliability of our methodology to describe properties of atomic groups.

机译：这项工作使用两个相同的数学框架，对我们先前报道的一阶降密度矩阵和分子电子能量进行了划分。该程序为将我们的算法扩展到原子域的并集提供了一致而严格的方案，以便描述可以识别为官能团的分子片段。在几个系列的有机化合物和簇中进行的数值测定，证明了我们描述原子团性质的方法的可靠性。

著录项

来源
《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2008年第40期|共6页
作者
Alcoba DR; Ona O; Torre A; Lain L; Bochicchio RC;
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
POPULATION ANALYSIS; WAVE-FUNCTIONS; BOND ORDERS; LOCAL SPIN; ATOMS; MOLECULES; LOCALIZATION; MATRIX; DECOMPOSITION; CUMULANT;

机译：人口分析;波动函数;有价证券;局部自旋;原子;分子;局部化;矩阵;分解;累积量;

相似文献

外文文献
中文文献
专利

1. Determination of energies and electronic densities of functional groups according to partitionings in the physical space [J] . Alcoba DR, Ona O, Torre A, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第40期

机译：根据物理空间中的分区确定官能团的能量和电子密度
2. One-and two-center physical space partitioning of the energy in the density functional theory [J] . P.Salvador, I.Mayer The Journal of Chemical Physics . 2007,第23期

机译：密度泛函理论中能量的一中心和二中心物理空间分配
3. One- and two-center physical space partitioning of the energy in the density functional theory [J] . Salvador P, Mayer I The Journal of Chemical Physics . 2007,第23期

机译：密度泛函理论中能量的一中心和二中心物理空间分配
4. Determination of Absolute Configuration of Natural Products by Experimental and Density Functional Theory Calculated Electronic Circular Dichroism Spectra [C] . Yunlong Song, Xiangfang Liu, Yunpeng Qi, The 5th symposium on molecular chirality of Chinese Chemical Society amp; International Chiral Meeting . 2012

机译：用实验和密度泛函理论计算的电子圆二色光谱确定天然产物的绝对构型
5. Two new approaches for electronic structure: Partition density functional theory and potential functional theory. [D] . Elliott, Peter A. 2009

机译：电子结构的两种新方法：分区密度泛函和势泛函。
6. Determination of absolute configurations of 4-hydroxyequilenin-cytosine and -adenine adducts by optical rotatory dispersion electronic circular dichroism density functional theory calculations and mass spectrometry [O] . Shuang Ding, Yan Wang, Alexander Kolbanovskiy, -1

机译：旋光色散电子圆二色性密度泛函理论计算和质谱法测定4-羟基马脑素-胞嘧啶和-腺嘌呤加合物的绝对构型
7. One- and two-center physical space partitioning of the energy in the density functional theory [O] . Salvador Sedano Pedro, Mayer István 2007

机译：密度泛函理论中能量的一中心和二中心物理空间分配

Determination of energies and electronic densities of functional groups according to partitionings in the physical space

摘要

著录项

相似文献

相关主题

期刊订阅