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Model-Independent Determination of the Degree of Charge Transfer in Molecular and Metal Complexes. Charge-Transfer Crystallites As Molecular Electrical Dopants.
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Charge Transfer in Molecular Complexes with 2,3,5,6-Tetrafluoro-7,7,8,8- Tetracyanoquinodimethane (f4-Tcnq): A Density Functional Theory Study. How can I reproduce the values shown in Figure 3b on the y-axis, the degree of charge transfer from a natural population analysis?
![charge transfer calculation using muliken quantumwise charge transfer calculation using muliken quantumwise](https://image3.slideserve.com/5498131/bridge-assisted-electron-transfer-l.jpg)
indicates the value for the electron acceptor, which is F4-TCNQ.ĭoes this procedure sound reasonable? Any thoughts or comments would be appreciated. reports the value for the electron donor while Zhu et al. Report the atomic charge of fragments as the degree of charge transfer.Determine the atomic charge of each of the fragments D and A by summing the atomic charge for the D and A fragments, respectively.Calculate a population analysis of the DA (donor and acceptor) complex to determine the atomic charge.The above text leaves me to believe the method of determining the degree of charge transfer is as follows: Which may be defined as the sum of all atomic charges on the Of charge transfer between the donor and acceptor molecules, The calculated atomic charges were then used to obtain the degree who gives more details on a similar method, writing on page 2, left column:
CHARGE TRANSFER CALCULATION USING MULIKEN QUANTUMWISE HOW TO
I do not know how to obtain the degree of charge transfer from the resulting population analysis. (bottom of page 9 in the Theory footnote). In figure 3b, the authors show the correlation between the degree of charge transfer, CT $_$ refers to a population analysis such as a Mulliken or natural population (AKA Lowdin population), referenced in Mendez et al. I am interested in section 3.2 in the main text about using the bond length as an estimate for the charge transfer amount. Pople JA, Beveridge D (1970) Approximate molecular orbital theory.I am trying to reproduce the quantity referred to as the degree of charge transfer reported in this publication by Zhu et al. Li J, Zhu T, Cramer CJ, Truhlar DG (1998) J Phys Chem A 102:1820 Song L, Han J, Lin Y, Xie W, Gao J (2009) J Phys Chem A 113:11656 Xie W, Orozco M, Truhlar DG, Gao J (2009) J Chem Theory Comput 5:459 Xie W, Song L, Truhlar DG, Gao J (2008) J Phys Chem B 112:14124 Xie W, Gao J (2007) J Chem Theory Comput 3:1890 The formulation of the variational X-Pol potential introduced in this work (which we are calling the “multipole variational X-Pol potential”) represents the electron density of the monomer whose wave function is being variationally optimized in the same way that it represents the electron densities of external monomers when computing the Coulomb interactions between them.
![charge transfer calculation using muliken quantumwise charge transfer calculation using muliken quantumwise](https://docs.quantumatk.com/_images/au_vacuumgap_mulliken.png)
In the original formulation of the variational X-Pol potential, the continuous electron density of the monomer being optimized interacts with external Mulliken charges, but this corresponds to the monopole truncation in a multipole expansion scheme in the computation of the Fock matrix elements of the given monomer. In addition, when computing the electrostatic interaction between a monomer whose molecular orbitals are being optimized and a monomer whose electron density is being used to polarize the first monomer, the electron densities of both monomers are represented by atom-centered multipole point charge distributions. The equations defining the variational explicit polarization (X-Pol) potential introduced in earlier work are modified in the present work so that multipole point charge distributions are used instead of Mulliken charges to polarize the monomers that comprise the system.