Static polarizabilities and dipole moment derivatives for the closed shell coupled cluster singles and doubles wave function

The significant features of exchange symmetry are displayed by simple systems such as two identical, spinless fermions in a one-dimensional well with infinite walls. The conclusion is that the maxima of probability of the antisymmetrized wave function of these two fermions lie at the same positions as if a repulsive force (of unknown nature) was applied between these two fermions. This conclusion is combined with the solution of a mathematical problem dealing with the equilibrium of identical repulsive particles (of one or two kinds) on one or more spheres like neutrons and protons on nuclear shells. Such particles are at equilibrium only for specific numbers of particles and, in addition, if these particles lie on the vertices of regular polyhedra or their derivative polyhedra. Finally, this result leads to a pictorial representation of the structure of all closed shell nuclei. This representation could be used as a laboratory for determining nuclear properties and corresponding wave functions.

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RCCPAC: A parallel relativistic coupled-cluster program for closed-shell and one-valence atoms and ions in FORTRAN

Computer Physics Communications ◽

10.1016/j.cpc.2016.11.008 ◽

2017 ◽

Vol 213 ◽

pp. 136-154

Author(s):

B.K. Mani ◽

S. Chattopadhyay ◽

D. Angom

Keyword(s):

Closed Shell ◽

Coupled Cluster ◽

Cluster Program

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Calculation of dispersion interactions with the geminal-based ring Coupled Cluster Doubles method

Theoretical Chemistry Accounts ◽

10.1007/s00214-020-02657-1 ◽

2020 ◽

Vol 139 (9) ◽

Author(s):

Á. Margócsy ◽

Á. Szabados

Keyword(s):

Wave Function ◽

Asymptotic Behaviour ◽

Noble Gas ◽

Valence Bond ◽

Coupled Cluster ◽

Leading Order ◽

Dispersion Interactions ◽

Dispersion Energy ◽

Generalized Valence Bond ◽

Noble Gas Dimers

Abstract The performance of the recently developed multi-reference extension of ring coupled cluster doubles is investigated for dispersion energy calculations, applied to the generalized valence bond wave function. The leading-order contribution to the dispersion energy is shown to have the correct asymptotic behaviour. Illustrative calculations on noble gas dimers are presented.

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A POINT-LIKE PICTURE OF THE HYDROGEN ATOM

International Journal of Modern Physics C ◽

10.1142/s0129183104006777 ◽

2004 ◽

Vol 15 (10) ◽

pp. 1367-1376

Author(s):

F. FAGHIHI ◽

A. JANGJOO ◽

M. KHANI

Keyword(s):

Wave Function ◽

Simple Model ◽

Hydrogen Atom ◽

Basic Principle ◽

Correspondence Principle ◽

Three Dimensional ◽

Closed Shell ◽

Dimensional Shape ◽

Three Dimensional Shape ◽

Probability Wave

A point-like picture of the Schrödinger solution for hydrogen atom is worked to emphasize that "point-like particles" may describe as "probability wave function". In each case, the three-dimensional shape of the |Ψnlm(rn, cos θ)|2 is plotted and the paths of the point-like electron (it is better to say reduced mass of the pair particles) are described in each closed shell. Finally, the orbital shape of the molecules are given according to the present simple model. In our opinion, "interpretations of the Correspondence Principle", which is a basic principle in all elementary quantum text, seems to be reviewed again!

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