scholarly journals Addendum to the van der Waals constants among ground‐state hydrogen atoms

1989 ◽  
Vol 90 (1) ◽  
pp. 605-606 ◽  
Author(s):  
Toshikatsu Koga
Keyword(s):  
Ground State ◽  
Van Der Waals ◽  
Hydrogen Atoms

An exact solution of the van der Waals interaction between two ground‐state hydrogen atoms. III

1987 ◽  
Vol 87 (7) ◽  
pp. 4025-4030 ◽  
Author(s):  
Toshikatsu Koga ◽  
Takeshi Uchiyama ◽  
Mitsuru Uji‐ie
Keyword(s):  
Exact Solution ◽  
Ground State ◽  
Van Der Waals ◽  
Van Der Waals Interaction ◽  
Hydrogen Atoms

van der Waals perturbation theory for fermion and boson ground-state matter

1987 ◽  
Vol 35 (9) ◽  
pp. 3901-3910 ◽  
Author(s):  
V. C. Aguilera-Navarro ◽  
R. Guardiola ◽  
C. Keller ◽  
M. de Llano ◽  
M. Popovic ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Ground State ◽  
Van Der Waals

Calculation of spectroscopic parameters of diatomic van der waals molecules and ions: inert-gas atom-inert gas ion of the halogen-type in the ground state

1998 ◽  
Vol 65 (6) ◽  
pp. 984-987
Author(s):  
S. V. Malinovskaya ◽  
S. V. Dan’kov ◽  
A. I. Drozdov ◽  
A. F. Kivganov ◽  
A. N. Polevoi ◽  
...  
Keyword(s):  
Ground State ◽  
Van Der Waals ◽  
Inert Gas ◽  
Spectroscopic Parameters ◽  
Van Der Waals Molecules

LONG RANGE FORCES BETWEEN HYDROGEN MOLECULES

1955 ◽  
Vol 33 (11) ◽  
pp. 668-678 ◽  
Author(s):  
F. R. Britton ◽  
D. T. W. Bean
Keyword(s):  
Wave Function ◽  
Long Range ◽  
Ground State ◽  
Close Agreement ◽  
Van Der Waals ◽  
Wave Functions ◽  
Numerical Factor ◽  
Hydrogen Molecules ◽  
Static Quadrupole

Long range forces between two hydrogen molecules are calculated by using methods developed by Massey and Buckingham. Several terms omitted by them and a corrected numerical factor greatly change results for the van der Waals energy but do not affect their results for the static quadrupole–quadrupole energy. By using seven approximate ground state H2 wave functions information is obtained regarding the dependence of the van der Waals energy on the choice of wave function. The value of this energy averaged over all orientations of the molecular axes is found to be approximately −11.0 R−6 atomic units, a result in close agreement with semiempirical values.

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.

scholarly journals The Nonlinear Dispersion Relation and the Relationship of the Forming Soliton Area to the Evolution of Pulsars

1987 ◽  
Vol 125 ◽  
pp. 461-461 ◽  
Author(s):  
Mao Xinjie ◽  
Tong Yi
Keyword(s):  
Electric Field ◽  
Ground State ◽  
Nonlinear Effects ◽  
Electric Polarization ◽  
Nonlinear Dispersion ◽  
Hydrogen Atoms ◽  
Nonlinear Dispersion Relation ◽  
Relationship Of ◽  
The Relationship ◽  
The Universe

Based on Zakharov's equations, Karpman et al. claimed that there were solitons in the magnetosphere. According to the model proposed by Goldreich and Julin, there is a strong induced electric field in the magnetosphere. It seems that we should include the nonlinear effects of the electric field on the polarization of hydrogen atoms if there really are some hydrogen atoms spreading in the magnetosphere of the pulsar. Assuming the magnetosphere is symetric, therefore the electric polarization of hydrogen atoms is of the form P=χ(1)E +χχE3. We treat χ(1) and χ(2) as scalars because most hydrogen atoms in the universe are in the ground state and χ(3) is much smaller than χ(1).

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