Extension of the SCF-MI Method to the Case of K Fragments one of which is an Open-Shell System.

1998 ◽  
pp. 251-266 ◽  
Author(s):  
E. Gianinetti ◽  
I. Vandoni ◽  
A. Famulari ◽  
M. Raimondi
Keyword(s):  
Open Shell ◽  
Shell System ◽  
Open Shell System

Spin Transfer and Solvato-/Thermochromism Induced by Intramolecular Electron Transfer in a Purely Organic Open-Shell System

2005 ◽  
Vol 44 (44) ◽  
pp. 7277-7280 ◽  
Author(s):  
Shinsuke Nishida ◽  
Yasushi Morita ◽  
Kozo Fukui ◽  
Kazunobu Sato ◽  
Daisuke Shiomi ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Open Shell ◽  
Spin Transfer ◽  
Intramolecular Electron Transfer ◽  
Shell System ◽  
Open Shell System

Spin Transfer and Solvato-/Thermochromism Induced by Intramolecular Electron Transfer in a Purely Organic Open-Shell System

2005 ◽  
Vol 117 (44) ◽  
pp. 7443-7446 ◽  
Author(s):  
Shinsuke Nishida ◽  
Yasushi Morita ◽  
Kozo Fukui ◽  
Kazunobu Sato ◽  
Daisuke Shiomi ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Open Shell ◽  
Spin Transfer ◽  
Intramolecular Electron Transfer ◽  
Shell System ◽  
Open Shell System

Principal Interacting Spin Orbital: Understanding the Fragment Interactions in Open-Shell Systems

2020 ◽  
Author(s):  
Fu Kit Sheong ◽  
Jing-Xuan Zhang ◽  
Zhenyang Lin
Keyword(s):  
Rational Design ◽  
Research Effort ◽  
Open Shell ◽  
Coordination Complexes ◽  
Organic Radicals ◽  
Analysis Framework ◽  
Spin Orbital ◽  
Metal Catalysis ◽  
Shell System ◽  
Open Shell System

Due to the recent rise in the interests and research effort on first-row transition metal catalysis and other radical-related reactions, open-shell system is playing a much more important role in modern chemistry. However, the development of bonding analysis tools for open-shell system is still lagging behinid. In this work, we will present the principal interacting spin orbital (PISO) analysis, which is an analysis framework developed based on our previous principal interacting orbital (PIO) analysis. We will demonstrate the power of our framework to analyze different kinds of open-shell systems, ranging from simple organic radicals to much more complicated coordination complexes, from which we can see how different kinds of odd electron bonds could be identified. We will also illustrate its ability to be used in the analysis of chemical reaction, through which we can observe subtle patterns that could be helpful for tuning or rational design of related reactions.<br>

A “pseudo-potential”study on Roothaan's open-shell system

1974 ◽  
Vol 29 (2) ◽  
pp. 232-235 ◽  
Author(s):  
S. Narita ◽  
K. Sazi ◽  
Y.J. l'Haya
Keyword(s):  
Open Shell ◽  
Shell System ◽  
Potential Study ◽  
Pseudo Potential ◽  
Open Shell System

scholarly journals Evaluation of the one electron expeetation values for different wave functions

2004 ◽  
Vol 1 (2) ◽  
pp. 336-339
Author(s):  
Baghdad Science Journal
Keyword(s):  
Wave Function ◽  
Slater Determinant ◽  
Open Shell ◽  
Wave Functions ◽  
Expectation Values ◽  
Electronic Density ◽  
Shell System ◽  
Positioning Technique ◽  
The One ◽  
Open Shell System

The aim of this work is to evaluate the onc-electron expectation values < r > from the radial electronic density funetion D(r) for different wave ?'unctions for the 2s state of Li atom. The wave functions used were published in 1963,174? and 1993 , respectavily. Using " " ' wave function as a Slater determinant has used the positioning technique for the analysis open shell system of Li (Is2 2s) State.

Principal Interacting Spin Orbital: Understanding the Fragment Interactions in Open-Shell Systems

2020 ◽  
Author(s):  
Fu Kit Sheong ◽  
Jing-Xuan Zhang ◽  
Zhenyang Lin
Keyword(s):  
Rational Design ◽  
Research Effort ◽  
Open Shell ◽  
Coordination Complexes ◽  
Organic Radicals ◽  
Analysis Framework ◽  
Spin Orbital ◽  
Metal Catalysis ◽  
Shell System ◽  
Open Shell System

Due to the recent rise in the interests and research effort on first-row transition metal catalysis and other radical-related reactions, open-shell system is playing a much more important role in modern chemistry. However, the development of bonding analysis tools for open-shell system is still lagging behinid. In this work, we will present the principal interacting spin orbital (PISO) analysis, which is an analysis framework developed based on our previous principal interacting orbital (PIO) analysis. We will demonstrate the power of our framework to analyze different kinds of open-shell systems, ranging from simple organic radicals to much more complicated coordination complexes, from which we can see how different kinds of odd electron bonds could be identified. We will also illustrate its ability to be used in the analysis of chemical reaction, through which we can observe subtle patterns that could be helpful for tuning or rational design of related reactions.<br>

Electronic states and infrared spectroscopy of Ni- and Co-phthalocyanines: neutral and oxidized forms

2002 ◽  
Vol 06 (09) ◽  
pp. 556-562 ◽  
Author(s):  
Petr Toman ◽  
Stanislav Nešpůrek ◽  
Kyuya Yakushi
Keyword(s):  
Infrared Spectroscopy ◽  
Infrared Spectra ◽  
Quantum Chemical ◽  
Electronic States ◽  
Closed Shell ◽  
Open Shell ◽  
Electron Configuration ◽  
Shell System ◽  
Line Intensities ◽  
Open Shell System

Quantum chemical calculations reproduced the experimental infrared spectra of NiPc , NiPc ( AsF 6)0.5, CoPc , and CoPc ( AsF 6)0.5. The agreement in the changes of line intensities supports the ligand-centered oxidation in both NiPc ( AsF 6)0.5 and CoPc ( AsF 6)0.5. Whereas, electron configurations of NiPc and NiPc + as well as CoPc represent standard cases, i.e. they can be taken as a closed-shell and open-shell system, respectively, the electron configuration of CoPc + must be taken as an open-shell system (while the number of electrons is even) to get an agreement of theoretical and experimental infrared spectra.

scholarly journals Evaluation of the one electron expectation values for different wave function of Be atom

2007 ◽  
Vol 4 (3) ◽  
pp. 393-396
Author(s):  
Baghdad Science Journal
Keyword(s):  
Wave Function ◽  
Slater Determinant ◽  
Open Shell ◽  
Expectation Values ◽  
Electronic Density ◽  
Expectation Value ◽  
Hartree Fock ◽  
Shell System ◽  
Electronic Wave Function ◽  
The One

The aim of this work is to evaluate the one- electron expectation value from the radial electronic density function D(r1) for different wave function for the 2S state of Be atom . The wave function used were published in 1960,1974and 1993, respectavily. Using Hartree-Fock wave function as a Slater determinant has used the partitioning technique for the analysis open shell system of Be (1s22s2) state, the analyze Be atom for six-pairs electronic wave function , tow of these are for intra-shells (K,L) and the rest for inter-shells(KL) . The results are obtained numerically by using computer programs (Mathcad).

scholarly journals Assessment of the KID Procedure on a Mo–oxo Complex, an Open–Shell System

2020 ◽  
Author(s):  
Jorge Martínez-Araya ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Density Functional ◽  
Organic Molecules ◽  
Open Shell ◽  
Density Functionals ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
Shell System ◽  
Global And Local ◽  
First Time ◽  
Local Reactivity Descriptors

The KID (Koopmans in DFT) procedure usually applies in organic molecules of the closed&ndash;shell type. We used the KID procedure in an open&ndash;shell system for the first time to choose the most suitable density functional to compute global and local reactivity descriptors coming from the Conceptual Density&ndash;Functional Theory. From a set of 18 density functionals spread from the second until the fourth rung of the Jacob&rsquo;s ladder: BP86, B97-D, BLYP, CAM-B3LYP, M06-L, M11-L, MN12-L, B3LYP, PBE0, N12-SX, M06-2X, M11, MN12-SX, CAM-B3LYP, LC-&omega;HPBE, &omega;B97X-D, APFD, MN15 and MN15-L, we concluded that CAM-B3LYP provides the best outcome.

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