Method and basis set dependence of anharmonic ground state nuclear wave functions and zero-point energies: Application to SSSH

2010 ◽  
Vol 132 (5) ◽  
pp. 054105 ◽  
Author(s):  
Stephen J. Kolmann ◽  
Meredith J. T. Jordan
Keyword(s):  
Ground State ◽  
Zero Point ◽  
Wave Functions ◽  
Basis Set

Electronic Structure and Bonding Nature of the Ground State Monocarbide Cations, ScC+, TiC+, VC+, and CrC+

2003 ◽  
Vol 68 (2) ◽  
pp. 387-404 ◽  
Author(s):  
Ioannis S. K. Kerkines ◽  
Aristides Mavridis
Keyword(s):  
Ground State ◽  
Ground States ◽  
Relativistic Effects ◽  
Zero Point ◽  
Basis Set ◽  
Basis Sets ◽  
Energy Separation ◽  
Full Potential ◽  
Complete Basis Set ◽  
Correlation Consistent

The ground states of the transition-metal diatomic carbide cations, MC+ (M = Sc, Ti, V, and Cr), are studied using multireference configuration interaction (MRCI) methods in conjunction with quantitative basis sets. Full potential energy curves are calculated for all four systems. When 3s23p6 core/valence correlation contributions and scalar relativistic effects are taken into account, our best estimates for the zero-point-corrected dissociation energies of the MC+ series are in good agreement with relevant experimental results. For TiC+, the recent correlation-consistent-type basis sets for Ti of Bauschlicher are also exploited to extract complete basis set limits of selected properties. The ground states of VC+(X 3∆) and CrC+(X 2∆) are reported for the first time in the literature. For CrC+ an interesting competition is revealed between the 2∆ and 4Σ- states; although 4Σ- is formally the ground state at the MRCI level of theory, when core/valence and/or relativistic effects are included, the ground state of CrC+ becomes of 2∆ symmetry, with a calculated energy separation (a 4Σ- ← X 2∆) of 2.3 kcal/mol.

Note on the wave functions used for point-ion-lattice calculations of F-centres

1966 ◽  
Vol 19 (12) ◽  
pp. 2193
Author(s):  
CK Coogan ◽  
HG Hecht
Keyword(s):  
Ground State ◽  
Hyperfine Coupling ◽  
Spherical Wave ◽  
Alkali Halides ◽  
Higher Order ◽  
Wave Functions ◽  
Crystal Symmetry ◽  
Basis Set ◽  
Slater Type ◽  
Ground State Energies

Slater type ns wave functions, differing from the spherically symmetrical wave functions used by Gourary and Adrian, have been tried as a basis set for calculating wave functions of electrons in F-centres in alkali halides. Combinations of 1s, 2s, and 3s Slater functions still yielded ground state energies slightly higher than that calculated by Gourary and Adrian. It is concluded both that the GA wave functions were very well chosen and that more significant changes, particularly in the calculated hyperfine coupling, would come from adding terms of higher-order harmonics, compatible with the crystal symmetry, to the spherical wave functions.

scholarly journals Target space entanglement in quantum mechanics of fermions and matrices

2021 ◽  
Vol 2021 (8) ◽  
Author(s):  
Sotaro Sugishita
Keyword(s):  
Mutual Information ◽  
Ground State ◽  
Entanglement Entropy ◽  
Algebraic Approach ◽  
Upper Bounds ◽  
Wave Functions ◽  
Target Space ◽  
Single Interval ◽  
Area Law ◽  
Formula Expression

Abstract We consider entanglement of first-quantized identical particles by adopting an algebraic approach. In particular, we investigate fermions whose wave functions are given by the Slater determinants, as for singlet sectors of one-matrix models. We show that the upper bounds of the general Rényi entropies are N log 2 for N particles or an N × N matrix. We compute the target space entanglement entropy and the mutual information in a free one-matrix model. We confirm the area law: the single-interval entropy for the ground state scales as $$ \frac{1}{3} $$ 1 3 log N in the large N model. We obtain an analytical $$ \mathcal{O}\left({N}^0\right) $$ O N 0 expression of the mutual information for two intervals in the large N expansion.

scholarly journals Electromagnetic transition form factors of baryons in a relativistic Faddeev approach

2018 ◽  
Vol 181 ◽  
pp. 01013 ◽  
Author(s):  
Reinhard Alkofer ◽  
Christian S. Fischer ◽  
Hèlios Sanchis-Alepuz
Keyword(s):  
Ground State ◽  
Bound States ◽  
Body Wave ◽  
Form Factors ◽  
Wave Functions ◽  
Electromagnetic Form Factors ◽  
Transition Form ◽  
Electromagnetic Transition ◽  
Three Body ◽  
Gluon Interaction

The covariant Faddeev approach which describes baryons as relativistic three-quark bound states and is based on the Dyson-Schwinger and Bethe-Salpeter equations of QCD is briefly reviewed. All elements, including especially the baryons’ three-body-wave-functions, the quark propagators and the dressed quark-photon vertex, are calculated from a well-established approximation for the quark-gluon interaction. Selected previous results of this approach for the spectrum and elastic electromagnetic form factors of ground-state baryons and resonances are reported. The main focus of this talk is a presentation and discussion of results from a recent investigation of the electromagnetic transition form factors between ground-state octet and decuplet baryons as well as the octet-only Σ0 to Λ transition.

The binding energies of atomic nuclei III. Nuclear forces and the ground state of oxygen 16

1959 ◽  
Vol 253 (1273) ◽  
pp. 186-198 ◽  
Keyword(s):  
Binding Energy ◽  
Electron Scattering ◽  
Ground State ◽  
Binding Energies ◽  
Wave Functions ◽  
Unperturbed System ◽  
Core Radius ◽  
Nuclear Forces ◽  
Potential Core ◽  
Atomic Nuclei

The r. m. s. radius and the binding energy of oxygen 16 are calculated for several different internueleon potentials. These potentials all fit the low-energy data for two nucleons, they have hard cores of differing radii, and they include the Gammel-Thaler potential (core radius 0·4 fermi). The calculated r. m. s. radii range from 1·5 f for a potential with core radius 0·2 f to 2·0 f for a core radius 0·6 f. The value obtained from electron scattering experiments is 2·65 f. The calculated binding energies range from 256 MeV for a core radius 0·2 f to 118 MeV for core 0·5 f. The experimental value of binding energy is 127·3 MeV. The 25% discrepancy in the calculated r. m. s. radius may be due to the limitations of harmonic oscillator wave functions used in the unperturbed system.

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 Thermodynamic investigation of promethazine, loratadine, cetirizine and buclizine as antihistamine drugs; monte carlo and semi-empirical studies

2020 ◽  
Vol 33 (01) ◽  
pp. 94-108
Author(s):  
Mina Zakeri ◽  
Majid Monajjemi ◽  
Ali Ebrahimi
Keyword(s):  
Total Energy ◽  
Frequency Analysis ◽  
Empirical Studies ◽  
Zero Point ◽  
Heat Of Formation ◽  
Electronic Energy ◽  
Basis Set ◽  
Amber Force Field ◽  
Environment Temperature ◽  
Semi Empirical

In this article, we discussed about four antihistamine drug called promethazine, loratadine, cetirizine and buclizine. Promethazine in this list is the only one in first generation antihistamine classification with CNS sedation effect and the other three belongs to second generation antihistamine group which are non-sedation and used to treat in many different anti-allergenic fields. In the following we optimized potential, kinetic and total energy of these molecules at body temperature (310 k˚) and environment temperature (298 k ˚) using Mont Carlo method in Amber force field in 500 ns. The quantum mechanics calculations and molecular structure of these molecules investigated using B3LYP level of theory with 6-31 G (d) as a basis set. Theoretical computations were performed to study thermodynamic parameters and frequency analysis. Electronic, thermal, zero point and gibs free energy and enthalpy were estimated in frequency analysis. Semi empirical computations were summarized to pm3 method and different energy parameters (total energy, Binding Energy, Isolated Atomic Energy, Electronic Energy, Core–Core Interaction and Heat of Formation.

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