我想计算NO+离子各个核的电荷分布,但是发现用不同的方法得到的结果都不一样. 我的输入是这样的: % Chk=NO # lsda/3-21g NO 3-21g 1 1 N -0.5755 0.0 0.0 O 0.5755 0.0 0.0 输出是这样的: Mulliken atomic charges: 1 1 N 0.782789 2 O 0.217211 Sum of Mulliken charges= 1.00000 我自己用不同的...
The Mulliken atomic charges were analyzed for both coumarin derivative and cofactor with interaction amino acids of HSA. 4-Hydroxycoumarin Derivative: N-(diphenylmethyl)-2-[(2-oxo-2H-chromen-4-yl)oxy]acetamide Interaction with Human Serum Albumin The classical systematization was based on histolog...
Mulliken atomic charges:charge spin C ( 1) -0.965 0.000 C ( 2) -0.582 ...
It has been observed that the discrepancy between Lwdin and Mulliken atomic charges can be qualitatively explained on the basis of the diagonal terms of the R 2 matrix which is a multiple of the commutator of d and [ P,d ] matrices....
Define Mulliken. Mulliken synonyms, Mulliken pronunciation, Mulliken translation, English dictionary definition of Mulliken. n Robert Sanderson. 1896–1986, US physicist and chemist, who won the Nobel prize for chemistry for his work on bonding and the e
1 Output Mulliken population and atomic charges 我发现是激发态的结果不一样，基态是一样的 4CNI-S...
INCOOR, atomic coordinates in au (for archive):___>8$cell vectors 16.35198913218203 0.000000...
On the most basic level, electronegativity is determined by factors such as the nuclear charge and the number/location of other electrons present in the atomic shells. The nuclear charge is important because the more protons an atom has, the more “pull” it will have on negative electrons. ...
- Molecular orbital (MO) theory explains how atomic orbitals combine to form molecular orbitals. Electrons fill these MOs according to the Pauli exclusion principle and Hund's rule. 2. Determine the Total Number of Electrons: - For each molecule, we need to calculate the total number of valenc...
1) atomic net charge Mulliken成键布居 1. Theatomic net charges,Mulliken's overlap population and molecule frontier orbital energy were researched by the numbers. 计算得到原子净电荷分布、Mulliken成键布居和分子前沿轨道能量。 2) Mulliken population ...