Boron Dibromide and Boron Diiodide Ground State Neutral and Cation. Use of Effective Core Potentials Combined withab Initioand Density Functional Theory

1997 ◽  
Vol 101 (7) ◽  
pp. 1374-1377 ◽  
Author(s):  
Edmond P. F. Lee ◽  
Timothy G. Wright
Keyword(s):  
Density Functional Theory ◽  
Ground State ◽  
Density Functional ◽  
Functional Theory ◽  
Effective Core Potentials

scholarly journals Analysis of the structural and electronic properties of 1-(5-Hydroxymethyl - 4 –[ 5 – (5-oxo-5-piperidin-1-yl-penta- 1,3dienyl)-benzo[1,3]dioxol-2-yl] -tetrahydro-furan-2-yl)-5- methyl-1H-pyrimidine-2,4dione molecule

2018 ◽  
Vol 33 (1) ◽  
pp. 71
Author(s):  
Ali Hashem Essa ◽  
A. F. Jalbout
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Ground State ◽  
Density Functional ◽  
Molecular Orbital Calculations ◽  
Active Molecule ◽  
Dft Methods ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Semi Empirical

The structural and electronic properties of 1-(5-Hydroxymethyl - 4 –[ 5 – (5-oxo-5-piperidin- 1 -yl-penta- 1,3 -dienyl)-benzo [1,3] dioxol- 2 -yl]- tetrahydro -furan-2 -yl)-5-methy l-1Hpyrimidine-2,4dione (AHE) molecule have been investigated theoretically by performing density functional theory (DFT), and semi empirical molecular orbital calculations. The geometry of the molecule is optimized at the level of Austin Model 1 (AM1), and the electronic properties and relative energies of the molecules have been calculated by density functional theory in the ground state. The resultant dipole moment of the AHE molecule is about 2.6 and 2.3 Debyes by AM1 and DFT methods respectively, This property of AHE makes it an active molecule with its environment, that is AHE molecule may interacts with its environment strongly in solution.

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed

2009 ◽  
Vol 5 (4) ◽  
pp. 902-908 ◽  
Author(s):  
John P. Perdew ◽  
Adrienn Ruzsinszky ◽  
Lucian A. Constantin ◽  
Jianwei Sun ◽  
Gábor I. Csonka
Keyword(s):  
Density Functional Theory ◽  
Ground State ◽  
Density Functional ◽  
State Density ◽  
Functional Theory ◽  
Ground State Density

scholarly journals Hole Transfer in Open Carbynes

Materials ◽  
2020 ◽  
Vol 13 (18) ◽  
pp. 3979
Author(s):  
Constantinos Simserides ◽  
Andreas Morphis ◽  
Konstantinos Lambropoulos
Keyword(s):  
Density Functional Theory ◽  
Ground State ◽  
Density Functional ◽  
State Energy ◽  
Frequency Content ◽  
Hydrogen Atoms ◽  
Functional Theory ◽  
Transfer Rates ◽  
Transfer Integrals ◽  
End Groups

We investigate hole transfer in open carbynes, i.e., carbon atomic nanowires, using Real-Time Time-Dependent Density Functional Theory (RT-TDDFT). The nanowire is made of N carbon atoms. We use the functional B3LYP and the basis sets 3-21G, 6-31G*, cc-pVDZ, cc-pVTZ, cc-pVQZ. We also utilize a few Tight-Binding (TB) wire models, a very simple model with all sites equivalent and transfer integrals given by the Harrison ppπ expression (TBI) as well as a model with modified initial and final sites (TBImod) to take into account the presence of one or two or three hydrogen atoms at the edge sites. To achieve similar site occupations in cumulenes with those obtained by converged RT-TDDFT, TBImod is sufficient. However, to achieve similar frequency content of charge and dipole moment oscillations and similar coherent transfer rates, the TBImod transfer integrals have to be multiplied by a factor of four (TBImodt4times). An explanation for this is given. Full geometry optimization at the B3LYP/6-31G* level of theory shows that in cumulenes bond length alternation (BLA) is not strictly zero and is not constant, although it is symmetrical relative to the molecule center. BLA in cumulenic cases is much smaller than in polyynic cases, so, although not strictly, the separation to cumulenes and polyynes, approximately, holds. Vibrational analysis confirms that for N even all cumulenes with coplanar methylene end groups are stable, for N odd all cumulenes with perpendicular methylene end groups are stable, and the number of hydrogen atoms at the end groups is clearly seen in all cumulenic and polyynic cases. We calculate and discuss the Density Functional Theory (DFT) ground state energy of neutral molecules, the CDFT (Constrained DFT) “ground state energy” of molecules with a hole at one end group, energy spectra, density of states, energy gap, charge and dipole moment oscillations, mean over time probabilities to find the hole at each site, coherent transfer rates, and frequency content, in general. We also compare RT-TDDFT with TB results.

Ground-state actinide chemistry with scalar-relativistic multiconfiguration pair-density functional theory

2019 ◽  
Vol 151 (13) ◽  
pp. 134102 ◽  
Author(s):  
Olajumoke Adeyiga ◽  
Olabisi Suleiman ◽  
Naveen K. Dandu ◽  
Samuel O. Odoh
Keyword(s):  
Density Functional Theory ◽  
Ground State ◽  
Density Functional ◽  
Functional Theory ◽  
Pair Density ◽  
Actinide Chemistry

scholarly journals Ground state properties and shape evolution in Pt isotopes within the covariant density functional theory

2019 ◽  
Vol 28 (10) ◽  
pp. 1950078
Author(s):  
Y. El Bassem ◽  
M. Oulne
Keyword(s):  
Density Functional Theory ◽  
Ground State ◽  
Density Functional ◽  
Meson Exchange ◽  
Isotopic Chain ◽  
Functional Theory ◽  
Density Dependent ◽  
Covariant Density Functional Theory ◽  
Ground State Properties ◽  
Covariant Density

In this work, the ground state properties of the platinum isotopic chain, [Formula: see text]Pt are studied within the covariant density functional theory. The calculations are carried out for a large number of even–even Pt isotopes by using the density-dependent point-coupling and the density-dependent meson-exchange effective interactions. All ground state properties such as the binding energy, separation energy, two-neutron shell gap, root mean square (rms)-radii for neutrons and protons and quadrupole deformation are discussed and compared with available experimental data, and with the predictions of some nuclear models such as the Relativistic Mean Field (RMF) model with NL3 functional and the Hartree–Fock–Bogoliubov (HFB) method with SLy4 Skyrme force. The shape phase transition for Pt isotopic chain is also studied. Its corresponding total energy curves as well as the potential energy surfaces confirm the transition from prolate to oblate shapes at [Formula: see text]Pt contrary to some studies predictions and in agreement with others. Overall, a good agreement is found between the calculated and experimental results wherever available.

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