Molecular electronic systems: computational solutions to quantum mechanical problems

2021 ◽  
Author(s):  
Ari Benjamin Silver
Keyword(s):  
Quantum Mechanical ◽  
Electronic Systems ◽  
Molecular Electronic

Toward a microscopic description of molecular electronic systems

1980 ◽  
Vol 18 (1) ◽  
pp. 11-18 ◽  
Author(s):  
Renato Pucci ◽  
Marcello Baldo ◽  
Antonio Grassi ◽  
Pasquale Tomasello
Keyword(s):  
Electronic Systems ◽  
Molecular Electronic ◽  
Microscopic Description

scholarly journals A comparative study of energetics of ferrocenium and ferrocene

2018 ◽  
Author(s):  
Shawkat Islam ◽  
Feng Wang
Keyword(s):  
Decomposition Analysis ◽  
Open Shell ◽  
Electrostatic Energy ◽  
Orbital Energy ◽  
Energy Decomposition Analysis ◽  
Quantum Mechanical ◽  
High Symmetry ◽  
Energy Decomposition ◽  
Molecular Electronic ◽  
Repulsive Energy

Ferrocenium (Fc+) inherits a number of molecular/electronic properties from the neutral counterparts’ ferrocene (Fc) including the high symmetry. Both Fc+ and Fc prefer the eclipsed structure (D5h) over the staggered structure (D5d) by an energy of 0.36 kcal·mol-1. The present study using the recently developed excess orbital energy spectrum (EOES) shows that the open shell Fc+ cation exhibits similar conformer dependent configurational changes to the neutral Fc conformer pair. A further energy decomposition analysis (EDA) discloses that the reasons for the preferred structures are different between Fc+ and Fc. The dominant differentiating energy between the Fc+ conformers is the electrostatic energy (EEstat), whereas in neutral Fc, it is the quantum mechanical Pauli repulsive energy (EPauli). Within the D5h conformer of Fc+, the EOES reveals that the -electrons of Fc+ experience more substantial conformer dependent energy changes than the -electrons (assumed the hole is in a β orbital).

PC Cluster Possibilities in Mathematical Modeling in Quantum Mechanical Molecular Computations

2002 ◽  
Vol 7 (2) ◽  
pp. 113-121 ◽  
Author(s):  
R. J. Rakauskas ◽  
J. Šulskus ◽  
S. Vošterienė
Keyword(s):  
Applied Sciences ◽  
Mathematical Modeling ◽  
Electronic Structure ◽  
Quantum Mechanical ◽  
Military Academy ◽  
Molecular Electronic ◽  
Pc Cluster ◽  
Nonlinear Quantum ◽  
Molecular Electronic Structure ◽  
Molecular Computations

We present the PC cluster built in the Department of Applied Sciences of Lithuanian Military Academy. The structure of the cluster is described and the performance is evaluated by solving of linear algebra testing tasks and nonlinear quantum chemistry molecular electronic structure computations.

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