Pseudoeigenvalue methods for orbital optimization. General theory and application to closed shell, open shell, and two configuration SCF wave functions

1983 ◽  
Vol 79 (10) ◽  
pp. 4985-4995 ◽  
Author(s):  
Michael Page ◽  
J. W. McIver
Keyword(s):  
General Theory ◽  
Closed Shell ◽  
Open Shell ◽  
Wave Functions ◽  
Orbital Optimization

Transalkylierung und protonenkatalysierte C-C-Spaltung bei n-Butyl-und n-Pentylbenzol in der Gasphase / Transalkylation and Proton Catalyzed C-C-Cleavage of Gaseous n-Butyl and w-Pentyl Benzenes

1979 ◽  
Vol 34 (3) ◽  
pp. 495-501 ◽  
Author(s):  
C. Wesdemiotis ◽  
H. Schwarz ◽  
C. C. Van de Sande ◽  
F. Van Gaever
Keyword(s):  
Hydrogen Exchange ◽  
Closed Shell ◽  
Open Shell ◽  
Molecular Ions ◽  
Exchange Reactions ◽  
Intramolecular Exchange ◽  
Carbon Carbon Bond ◽  
Exchange Processes ◽  
Reaction Channels ◽  
Alkyl Benzenes

Abstract The investigation of several 13carbon and deuterium labelled n-butyl and n-pentyl benzenes demonstrate that chemical ionization (reagent gas: methane) induces specific carbon-carbon bond cleavages of the alkyl group. The extent of competing reaction channels as for instance direct alkene elimination versus dealkylation/reprotonation is analyzed. Partial hydrogen exchange processes between reagent ions and substrate molecules are restricted to the phenyl ring. Intramolecular exchange reactions between the side chain and the aromatic ring which are typical for the open shell molecular ions of alkyl benzenes are not observed for analogous closed shell cations.

scholarly journals Exploring Cu/Al cluster growth and reactivity: from embryonic building blocks to intermetalloid, open-shell superatoms

2021 ◽  
Author(s):  
Max Schütz ◽  
Christian Gemel ◽  
Maximilian Muhr ◽  
Christian Jandl ◽  
Samia Kahlal ◽  
...  
Keyword(s):  
Closed Shell ◽  
Building Blocks ◽  
Open Shell ◽  
Cluster Growth ◽  
Powerful Technique

Cu/Al cluster growth reactions leading to open- and closed-shell superatoms are investigated. Therein, LIFDI-MS is presented as a powerful technique for the in situ detection of cluster identities and reactivity patterns.

Short-range DFT energy correction to multiconfigurational wave functions for open-shell systems

2021 ◽  
Vol 154 (12) ◽  
pp. 124116
Author(s):  
José Aarón Rodríguez-Jiménez ◽  
Abel Carreras ◽  
David Casanova
Keyword(s):  
Short Range ◽  
Open Shell ◽  
Wave Functions ◽  
Energy Correction

Stresses and Deformations of Toroidal Shells of Elliptical Cross Section: With Applications to the Problems of Bending of Curved Tubes and of the Bourdon Gage

1952 ◽  
Vol 19 (1) ◽  
pp. 37-48
Author(s):  
R. A. Clark ◽  
T. I. Gilroy ◽  
E. Reissner
Keyword(s):  
Cross Section ◽  
Cross Sections ◽  
Practical Interest ◽  
Closed Shell ◽  
Open Shell ◽  
Elliptical Cross Section ◽  
Axially Symmetric ◽  
Elliptical Cross ◽  
Two Parameters ◽  
Toroidal Shells

Abstract This paper is concerned with the application of the theory of thin shells to several problems for toroidal shells with elliptical cross section. These problems are as follows: (a) Closed shell subjected to uniform normal wall pressure. (b) Open shell subjected to end bending moments. (c) Combination of the results for the first and second problems in such a way as to obtain results for the stresses and deformations in Bourdon tubes. In all three problems the distribution of stresses is axially symmetric but only in the first problem are the displacements axially symmetric. The magnitude of stresses and deformations for given loads depends in all three problems on the magnitude of the two parameters bc/ah and b/c where b and c are the semiaxes of the elliptical section, a is the distance of the center of the section from the axis of revolution, and h is the thickness of the wall of the shell. For sufficiently small values of bc/ah trigonometric series solutions are obtained. For sufficiently large values of bc/ah asymptotic solutions are obtained. Numerical results are given for various quantities of practical interest as a function of bc/ah for the values 2, 1, 1/2, 1/4 of the semiaxes ratio b/c. It is suggested that the analysis be extended to still smaller values of b/c and to cross sections other than elliptical.

Changes in Electronic Properties of Polymeric One-Dimensional {[M(CN)2]−}n(M = Au, Ag) Chains Due to Neighboring Closed-Shell Zn(II) or Open-Shell Cu(II) Ions

2011 ◽  
Vol 50 (1) ◽  
pp. 231-237 ◽  
Author(s):  
François Baril-Robert ◽  
Xiaobo Li ◽  
Michael J. Katz ◽  
Andrew R. Geisheimer ◽  
Daniel B. Leznoff ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Closed Shell ◽  
Open Shell ◽  
One Dimensional

scholarly journals DISTRIBUTION OF MAXIMA OF THE ANTISYMMETRIZED WAVE FUNCTION FOR THE NUCLEONS OF A CLOSED-SHELL AND FOR THE NUCLEONS OF ALL CLOSED-SHELLS IN A NUCLEUS.

2020 ◽  
Vol 15 ◽  
pp. 57
Author(s):  
G. S. Anagnostatos
Keyword(s):  
Wave Function ◽  
Mathematical Problem ◽  
Closed Shell ◽  
Wave Functions ◽  
Pictorial Representation ◽  
One Dimensional ◽  
Regular Polyhedra ◽  
Closed Shell Nuclei ◽  
Simple Systems ◽  
Closed Shells

The significant features of exchange symmetry are displayed by simple systems such as two identical, spinless fermions in a one-dimensional well with infinite walls. The conclusion is that the maxima of probability of the antisymmetrized wave function of these two fermions lie at the same positions as if a repulsive force (of unknown nature) was applied between these two fermions. This conclusion is combined with the solution of a mathematical problem dealing with the equilibrium of identical repulsive particles (of one or two kinds) on one or more spheres like neutrons and protons on nuclear shells. Such particles are at equilibrium only for specific numbers of particles and, in addition, if these particles lie on the vertices of regular polyhedra or their derivative polyhedra. Finally, this result leads to a pictorial representation of the structure of all closed shell nuclei. This representation could be used as a laboratory for determining nuclear properties and corresponding wave functions.

scholarly journals Ligand-Mediated Spin State Changes in a Cobalt-Dipyrrin-Bisphenol Complex

2020 ◽  
Author(s):  
Nicolaas P. van Leest ◽  
Wowa Stroek ◽  
Maxime A. Siegler ◽  
Jarl Ivar van der Vlugt ◽  
Bas de Bruin
Keyword(s):  
Cobalt Complex ◽  
Closed Shell ◽  
Open Shell ◽  
Triplet Ground State ◽  
Redox Active Ligand ◽  
Redox Active ◽  
Square Planar ◽  
Amine Adducts ◽  
Meso Position ◽  
Electronic Ground

ABSTRACT: The influence of a redox-active ligand on spin changing events induced by coordination of exogenous donors is investigated within the cobalt complex <b>[Co<sup>II</sup>(DPP<sup>•2‒</sup>)]</b>, bearing a redox-active <b>DPP<sup>2‒</sup></b> ligand (DPP = dipyrrin-bis-(<i>o,p</i>-di-tert-butylphenolato) with a pentafluorophenyl moiety on the meso-position. This square planar complex was subjected to coordination of THF, pyridine, tBuNH<sub>2</sub> and AdNH<sub>2</sub> (Ad = 1‑adamantyl), and the resulting complexes were analyzed with a variety of experimental (XRD, NMR, UV-Vis, HRMS, SQUID, Evans’ method) and computational (DFT, NEVPT2-CASSCF) techniques to elucidate the respective structures, spin states and orbital compositions of the corresponding octahedral bis-donor adducts, relative to <b>[Co<sup>II</sup>(DPP<sup>•2‒</sup>)]</b>. This starting species is best described as an open-shell singlet complex containing a <b>DPP<sup>•2‒</sup></b> ligand radical that is antiferromagnetically coupled to a low-spin (S = ½) cobalt(II) center. The redox-active <b>DPP<sup>n‒</sup></b> ligand plays a crucial role in stabilizing this complex, and in its facile conversion to the triplet THF-adduct <b>[Co<sup>II</sup>(DPP<sup>•2‒</sup>)(THF)<sub>2</sub>]</b> and closed-shell singlet pyridine and amine adducts <b>[Co<sup>III</sup>(DPP<sup>3‒</sup>)(L)<sub>2</sub>]</b> (L = py, tBuNH<sub>2</sub> or AdNH<sub>2</sub>). Coordination of the weak donor THF to <b>[Co<sup>II</sup>(DPP<sup>•2-</sup>)]</b> changes the orbital overlap between the <b>DPP<sup>•2‒</sup></b> ligand radical π-orbitals and the cobalt(II) metalloradical d-orbitals, which results in a spin-flip to the triplet ground state without changing the oxidation states of the metal or <b>DPP<sup>•2‒</sup></b> ligand. In contrast, coordination of the stronger donors pyridine, tBuNH<sub>2</sub> or AdNH<sub>2</sub> induces metal-to-ligand single-electron transfer, resulting in formation of low-spin (S = 0) cobalt(III)-complexes <b>[Co<sup>III</sup>(DPP<sup>3‒</sup>)(L)<sub>2</sub>]</b> containing a fully reduced <b>DPP<sup>3‒</sup></b> ligand, thus explaining their closed-shell singlet electronic ground states.

scholarly journals Open-shell Donors and Closed-shell Acceptors in Organic Solar Cells

2021 ◽  
Author(s):  
Zhongxin Chen ◽  
Yuan Li ◽  
Wenqiang Li ◽  
Weiya Zhu ◽  
Miao Zeng ◽  
...  
Keyword(s):  
Solar Cells ◽  
Electron Spin Resonance ◽  
Electron Spin ◽  
Organic Solar Cells ◽  
Ground State ◽  
Variable Temperature ◽  
Closed Shell ◽  
Open Shell ◽  
Singlet Ground State ◽  
Spin Resonance

The active materials of organic solar cells are widely recognized to show closed-shell singlet ground state and their electron spin resonance signals are attributed to the defects and impurities. Herein, we disclose the inherent open-shell singlet ground state of donors and the closed-shell structure of acceptors via the combination of variable temperature NMR, electron spin resonance, superconducting quantum interference device and theoretical calculation, providing a new perspective to understand the intrinsic molecular structure in organic solar cells.

Closed-shell and open-shell square-planar iridium nitrido complexes

2012 ◽  
Vol 4 (7) ◽  
pp. 552-558 ◽  
Author(s):  
Markus G. Scheibel ◽  
Bjorn Askevold ◽  
Frank W. Heinemann ◽  
Edward J. Reijerse ◽  
Bas de Bruin ◽  
...  
Keyword(s):  
Closed Shell ◽  
Open Shell ◽  
Nitrido Complexes ◽  
Square Planar
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