Adiabatic molecular properties beyond the Born–Oppenheimer approximation. Complete adiabatic wave functions and vibrationally induced electronic current density

1983 ◽  
Vol 79 (10) ◽  
pp. 4950-4957 ◽  
Author(s):  
Laurence A. Nafie
Keyword(s):  
Current Density ◽  
Wave Functions ◽  
Molecular Properties ◽  
Electronic Current ◽  
Oppenheimer Approximation

Effect of High Electronic Current Density on the Motion ofAu195andSb125in Gold

1966 ◽  
Vol 145 (2) ◽  
pp. 507-518 ◽  
Author(s):  
H. Michael Gilder ◽  
David Lazarus
Keyword(s):  
Current Density ◽  
Electronic Current

scholarly journals Adiabatic Electronic Motion in Forming Covalent Bond

2018 ◽  
Author(s):  
Michihiro Okuyama ◽  
Fumihiko Sakata
Keyword(s):  
Current Density ◽  
Covalent Bond ◽  
Displacement Current ◽  
Dynamical Process ◽  
Electronic Density ◽  
Electronic Current ◽  
Electronic Motion ◽  
Null Value ◽  
Current Densities ◽  
The One

<div>In studying a dynamical process of the chemical reaction, it is decisive to get appropriate information from an electronic current density. To this end, we divide one-body electronic density into a couple of densities, that is, an electronic sharing density and an electronic contraction density. Since the one-body electronic current density defi ned directly through the microscopic electronic wave function gives null value under the Born-Oppenheimer molecular dynamics, we propose to employ the Maxwell's displacement current density de fined by means of the one-body electronic density obtained under the same approximation. Applying the electronic sharing and the electronic contraction current densities to a hydrogen molecule, we show these densities give important physical quantities for analyzing a dynamical process of the covalent bond.</div>

scholarly journals Electronic non-adiabatic states: towards a density functional theory beyond the Born–Oppenheimer approximation

2014 ◽  
Vol 372 (2011) ◽  
pp. 20130059 ◽  
Author(s):  
Nikitas I. Gidopoulos ◽  
E. K. U. Gross
Keyword(s):  
Wave Function ◽  
Density Functional ◽  
Adiabatic Approximation ◽  
Complete System ◽  
Wave Functions ◽  
Nuclear Wave Function ◽  
Functional Theory ◽  
Novel Treatment ◽  
Oppenheimer Approximation ◽  
Adiabatic Case

A novel treatment of non-adiabatic couplings is proposed. The derivation is based on a theorem by Hunter stating that the wave function of the complete system of electrons and nuclei can be written, without approximation, as a Born–Oppenheimer (BO)-type product of a nuclear wave function, X ( R ), and an electronic one, Φ R ( r ), which depends parametrically on the nuclear configuration R . From the variational principle, we deduce formally exact equations for Φ R ( r ) and X ( R ). The algebraic structure of the exact nuclear equation coincides with the corresponding one in the adiabatic approximation. The electronic equation, however, contains terms not appearing in the adiabatic case, which couple the electronic and the nuclear wave functions and account for the electron–nuclear correlation beyond the BO level. It is proposed that these terms can be incorporated using an optimized local effective potential.

Electronic current density induced by nuclear magnetic dipoles

1994 ◽  
Vol 313 (3) ◽  
pp. 299-304 ◽  
Author(s):  
P. Lazzeretti ◽  
M. Malagoli ◽  
R. Zanasi
Keyword(s):  
Current Density ◽  
Magnetic Dipoles ◽  
Electronic Current ◽  
Nuclear Magnetic

Comparison of diborane molecular properties from minimum basis set and extended Slater orbital wave functions

1972 ◽  
Vol 94 (13) ◽  
pp. 4461-4467 ◽  
Author(s):  
Edward A. Laws ◽  
Richard M. Stevens ◽  
William N. Lipscomb
Keyword(s):  
Wave Functions ◽  
Molecular Properties ◽  
Basis Set ◽  
Slater Orbital

Electron Charge and Current Densities, the Geometrie Phase and Cellular Automata

1993 ◽  
Vol 48 (1-2) ◽  
pp. 134-136
Author(s):  
N. Sukumar ◽  
B. M. Deb ◽  
Harjinder Singh
Keyword(s):  
Current Density ◽  
Electron System ◽  
Time Dependent ◽  
Gauge Potential ◽  
Electronic Charge ◽  
Electronic Density ◽  
Electronic Current ◽  
Finite Set ◽  
The Many ◽  
Electronic Density Distribution

Some consequences of the quantum fluid dynamics formulation are discussed for excited states of atoms and molecules and for time-dependent processes. It is shown that the conservation of electronic current density j(r) allows us to manufacture a gauge potential for each excited state of an atom, molecule or atom in a molecule. This potential gives rise to a tube of magnetic flux carried around by the many-electron system. In time-dependent situations, the evolution of the electronic density distribution can be followed with simple, site-dependent cellular automaton (CA) rules. The CA consists of a lattice of sites, each with a finite set of possible values, here representing finite localized elements of electronic charge and current density (since the charge density rno longer suffices to fully characterize a time-dependent system, it needs to be supplemented with information about the current density j).Our numerical results are presented elsewhere and further developmentis in progress.

A general toolbox for the calculation of higher-order molecular properties using SCF wave functions at the one-, two- and four-component levels of theory

2012 ◽  
Author(s):  
Kenneth Ruud ◽  
Radovan Bast ◽  
Bin Gao ◽  
Andreas J. Thorvaldsen ◽  
Ulf Ekström ◽  
...  
Keyword(s):  
Higher Order ◽  
Wave Functions ◽  
Molecular Properties ◽  
The One

scholarly journals Nanoelectronic Device Structures at Terahertz Frequency

10.14311/578 ◽  
2004 ◽  
Vol 44 (3) ◽  
Author(s):  
M. Horák
Keyword(s):  
Current Density ◽  
High Frequency Signal ◽  
Reflection And Transmission ◽  
Potential Barriers ◽  
Electronic Current ◽  
Electron Current Density ◽  
Device Structures ◽  
Different Types ◽  
Dc Bias ◽  
Complex Admittance

Potential barriers of different types (rectangular, triangle, parabolic) with a dc-bias and a small ac-signal in the THz-frequency band are investigated in this paper. The height of the potential barrier is modulated by the high frequency signal. If electrons penetrate through the barrier they can emit or absorb usually one or even more energy quanta, thus the electron wave function behind the barrier is a superposition of different harmonics. The time-dependent Schrödinger equation is solved to obtain the reflection and transmission amplitudes and the barrier transmittance corresponding to the harmonics. The electronic current density is calculated according to the Tsu-Esaki formula. If the harmonics of the electron current density are known, the complex admittance and other electrical parameters of the structure can be found.

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