1、apt atomic charges = atomic polar tensor derived charges 就是分数电荷。2、这个分数电荷，是指电荷的带电量，是基本电荷电子的分数倍；3、但是这并不表示有比电子电量更小的带电体；4、分数电荷是一个净效应，net effect，total effect，overall effect，是由于形成分子的原子的分布不对称而在...
The atomic charges in the YBaCuO, YBaCuO, and YBaCuO lattices have been determined by comparing the experimental and calculated parameters of the crystal electric-field-gradient tensors. It has been demonstrated that the holes in these lattices are localized at oxygen ions around the Cu ions...
This charge distribution reflects the environment of the ionophore (i.e., the proximity of the ion and solvent) and we have tested this method on the association of K+ with 18-crown-6 in methanol. The charges of the oxygens that bind the ion become less negative as the ion is ...
Atomic orbital populations and atomic charges from self-consistent field molecular orbital wavefunctions Atomic orbital populations, obtained by partitioning the electrons within a molecular orbital in proportion to the squares of the atomic orbital coefficien... KE Edgecombe,RJ Boyd - 《Journal of the...
Net atomic charges (NACs) are widely used in all chemical sciences to concisely summarize key information about the partitioning of electrons among atoms in materials. Although widely used, there is currently no atomic population analysis method suitable for being used as a default method in quantum...
In order to apply these general force fields to an arbitrary drug-like molecule, functionality for assignment of atom types, parameters, and partial atomic charges is required. In the present article, algorithms for the assignment of parameters and charges for the CHARMM General Force Field (C...
Our qubit’s basis states are formed from the natural electronic wavefunctions in a single quantum dot. Different magnetic moments and charge distributions of these wavefunctions make it sensitive to magnetic and electric fields, while difference in their electrical transport allows a simple transport-...
2 identify and describeprotons, neutrons and electrons in terms of their relative charges and relative masses 3 understand the terms atomic and proton number; mass and nucleon number 4 describe the distribution of mass and charge within an atom ...
The sum of protons and neutrons in an atom's nucleus is called the atomic mass number. Normally, the net electric charge of an atom is zero because the number of electrons is the same as the number of protons and their equal and opposite electric charges cancel out. However, it's ...
Vavilov,V S 摘要: Exciting the electronic subsystem of a semiconductor via photoionization or ionization by charged particles, or, alternatively, injecting nonequilibrium charge carriers into a semiconductor stimulates atomic migration, generates new structural defects, and modifies the nature of those ...