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Aufbau Principle for Diffuse Electrons of Double-Shell Metal Ammonia Complexes: The Case of M(NH(3))(4)@12NH(3), M = Li, Be(+), B(2).
Ariyarathna IR, Pawłowski F, Ortiz JV, Miliordos E. Ariyarathna IR, et al. J Phys Chem A. 2020 Jan 23;124(3):505-512. doi: 10.1021/acs.jpca.9b07734. Epub 2019 Nov 6. J Phys Chem A. 2020. PMID: 31638812
The electron attachment energies of the closed-shell cores calculated with electron-propagator methods and the corresponding Dyson orbitals reveal the Aufbau principle for the ground and excited states of M(NH(3))(4)@12NH(3) to be 1s, 1p, 1d, 1f, 2s, 2p, 1g, 2d. ...
The electron attachment energies of the closed-shell cores calculated with electron-propagator methods and the corresponding Dyson orbitals …
The Coulomb-interaction-induced breaking of the Aufbau principle for the hole charging of InGaAs/GaAs quantum dots.
Pasek WJ. Pasek WJ. J Phys Condens Matter. 2016 Dec 7;28(48):485303. doi: 10.1088/0953-8984/28/48/485303. Epub 2016 Oct 5. J Phys Condens Matter. 2016. PMID: 27705953
We report an example of an inter-particle-interaction induced Aufbau principle violation even if it is applied to the one-particle Kohn-Luttinger eigenstates. ...The eigenenergies and eigenvectors of up to six hole ground states were obtained-along with the correspo …
We report an example of an inter-particle-interaction induced Aufbau principle violation even if it is applied to the one-part …
Theoretical investigations on P-stabilized boryl cation radicals: from the Aufbau principle to SOMO-HOMO conversion.
Li Y, Ding Z, Mu Q, Ren J, Shen Q, Zhang S, Zhang L. Li Y, et al. Dalton Trans. 2023 Jan 3;52(2):384-393. doi: 10.1039/d2dt02723b. Dalton Trans. 2023. PMID: 36519378
Interestingly, the series of 2PB(a-d) compounds possess SOMO-HOMO conversion properties, while 1PB(a-d) compounds obey the Aufbau principle, resulting from the difference in the number of the P-stabilized boryl (P B) moieties and an increase of the pi-conjugation br …
Interestingly, the series of 2PB(a-d) compounds possess SOMO-HOMO conversion properties, while 1PB(a-d) compounds obey the Aufbau …
Aufbau principle of complex open-framework structures of metal phosphates with different dimensionalities.
Rao CN, Natarajan S, Choudhury A, Neeraj S, Ayi AA. Rao CN, et al. Acc Chem Res. 2001 Jan;34(1):80-7. doi: 10.1021/ar000135+. Acc Chem Res. 2001. PMID: 11170359
These observations constitute the beginning of our understanding of the building-up principle of such complex structures....
These observations constitute the beginning of our understanding of the building-up principle of such complex structures....
Periodicity of Two-Dimensional Bonding of Main Group Elements.
Hess P. Hess P. Chemphyschem. 2022 Mar 18;23(6):e202100880. doi: 10.1002/cphc.202100880. Epub 2022 Feb 24. Chemphyschem. 2022. PMID: 35212126 Free PMC article. Review.
In the periodic table the position of each atom follows the 'aufbau' principle of the individual electron shells. The resulting intrinsic periodicity of atomic properties determines the overall behavior of atoms in two-dimensional (2D) bonding and structure formatio …
In the periodic table the position of each atom follows the 'aufbau' principle of the individual electron shells. The resultin …
High stability and luminescence efficiency in donor-acceptor neutral radicals not following the Aufbau principle.
Guo H, Peng Q, Chen XK, Gu Q, Dong S, Evans EW, Gillett AJ, Ai X, Zhang M, Credgington D, Coropceanu V, Friend RH, Brédas JL, Li F. Guo H, et al. Nat Mater. 2019 Sep;18(9):977-984. doi: 10.1038/s41563-019-0433-1. Epub 2019 Jul 22. Nat Mater. 2019. PMID: 31332338
Experimental and quantum-chemical studies demonstrate that the molecules do not follow the Aufbau principle: the singly occupied molecular orbital is found to lie below the highest (doubly) occupied molecular orbital. ...Our results provide a simple molecular-design …
Experimental and quantum-chemical studies demonstrate that the molecules do not follow the Aufbau principle: the singly occupi …
Transferable pseudoclassical electrons for aufbau of atomic ions.
Ekesan S, Kale S, Herzfeld J. Ekesan S, et al. J Comput Chem. 2014 Jun 5;35(15):1159-64. doi: 10.1002/jcc.23612. Epub 2014 Apr 21. J Comput Chem. 2014. PMID: 24752384 Free PMC article.
The valence electrons are independently mobile particles, following classical equations of motion according to potentials modified from Coulombic as required to capture quantum characteristics. As proof of principle, the aufbau of atomic ions is described for divers …
The valence electrons are independently mobile particles, following classical equations of motion according to potentials modified from Coul …
The periodic table and the physics that drives it.
Schwerdtfeger P, Smits OR, Pyykkö P. Schwerdtfeger P, et al. Nat Rev Chem. 2020 Jul;4(7):359-380. doi: 10.1038/s41570-020-0195-y. Epub 2020 Jun 29. Nat Rev Chem. 2020. PMID: 37127952 Review.
In the periodic table, the elements are placed into a certain period and group based on electronic configurations that originate from the Pauli and Aufbau principles for the electrons surrounding a positively charged nucleus. ...
In the periodic table, the elements are placed into a certain period and group based on electronic configurations that originate from the Pa …
SOMO-HOMO Conversion in Triplet Cyclopentane-1,3-diyl Diradicals.
Wang Z, Murata R, Abe M. Wang Z, et al. ACS Omega. 2021 Aug 24;6(35):22773-22779. doi: 10.1021/acsomega.1c03125. eCollection 2021 Sep 7. ACS Omega. 2021. PMID: 34514248 Free PMC article.
According to the Aufbau principle, singly occupied molecular orbitals (SOMOs) are energetically higher lying than a highest doubly occupied molecular orbital (HOMO) in the electronically ground state of radicals. ...
According to the Aufbau principle, singly occupied molecular orbitals (SOMOs) are energetically higher lying than a highest do …
On the Periodicity of the Information Theory and Conceptual DFT-Based Reactivity Descriptors.
Pal R, Poddar A, Chattaraj PK. Pal R, et al. J Phys Chem A. 2022 Oct 6;126(39):6801-6813. doi: 10.1021/acs.jpca.2c04106. Epub 2022 Sep 26. J Phys Chem A. 2022. PMID: 36154006 Review.
Ionization potential, electron affinity, electronegativity, and hardness show periodic behavior following the Aufbau principle and popular electronic structure principles. They are in agreement with those reported in standard chemistry textbooks. ...Our calcu …
Ionization potential, electron affinity, electronegativity, and hardness show periodic behavior following the Aufbau principle …
65 results