Results 31 to 40 of about 338,762 (168)
ABSTRACT The properties of plasmas in the low‐density limit are described by virial expansions. Analytical expressions are known for the lowest virial coefficients from Green's function approaches. Recently, accurate path‐integral Monte Carlo (PIMC) simulations were performed for the hydrogen plasma at low densities by Filinov and Bonitz (Phys. Rev.
Gerd Röpke +3 more
wiley +1 more source
Virial Theorem for a Molecule [PDF]
The usual virial theorem, relating kinetic and potential energy, is extended to a molecule by the use of the true wave function. The virial theorem is also obtained for a molecule from a trial wave function which is scaled separately for electronic and ...
Ranade, Manjula A.
core
Generalized Beth–Uhlenbeck Entropy Formula From the Φ‐Derivable Approach
ABSTRACT We derive a generalized Beth–Uhlenbeck formula for the entropy of a dense fermion system with strong two‐particle correlations, including scattering states and bound states. We work within the Φ‐derivable approach to the thermodynamic potential.
David Blaschke, Gerd Röpke, Gordon Baym
wiley +1 more source
Spiral galaxies are spinning, internally densified objects. The Virial Theorem explains galactic rotation curves via its linkage of the rotation rate to the gravitational self-potential (Ug) and the moment of inertia of oblate spheroids.
Robert E. Criss, Anne M. Hofmeister
doaj +1 more source
This contribution highlights recent studies focused on mechanically interlocked molecules. By combining density functional theory‐converged wavefunctions with highly effective real‐space algorithms for visualizing and quantifying covalent bonds and noncovalent interactions, a first‐principles description of the driving forces governing molecular motion,
Costantino Zazza
wiley +1 more source
Molecular electronic virial theorem
The partitioning of the molecular electronic energy into true one-electron quantities defined by a molecular electronic virial theorem (MEVT) is studied for a number of molecules. Since the theorem is derived for exact wavefunctions, its applicability to
Gopinathan, M. S., Ravimohan, C.
core +1 more source
Towards B-Spline Atomic Structure Calculations
The paper reviews the history of B-spline methods for atomic structure calculations for bound states. It highlights various aspects of the variational method, particularly with regard to the orthogonality requirements, the iterative self-consistent ...
Charlotte Froese Fischer
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DFT (GGA) analysis reveals that the Rh‐Met metallodrug forms a stable ionic pair driven by a network of supramolecular interactions. QTAIM and IGMH insights elucidate the quantum‐mechanical nature of intra‐ and intermolecular contacts governing its self‐assembly and structural organization in the crystal. ABSTRACT A recently proposed (J. Am. Chem. Soc.
Costantino Zazza +2 more
wiley +1 more source
The Virial Theorem As An Entail For Koopmans' Theorem In Atomic Calculations
The "frozen" approximation in the Koopmans' theorem suggests that the virial theorem is not obeyed. By imposing the virial theorem to Koopmans' theorem, we observe that the ionization potential of an atomic orbital is directly related to the respective ...
Custodio R., CUSTODIO, R
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COMPARISON OF OPTICAL AND X-RAY MASS ESTIMATES OF THE CHANDRA GALAXY CLUSTERS AT Z < 0.1
We used the optical data taken from SDSS DR7 galaxy and group catalog to determine the optical mass of 37 nearer Chandra galaxy clusters for comparison with the X-ray mass estimates.
Iu. V. Babyk, I. B. Vavilova
doaj +1 more source

