Calculation of the overlap integrals of atomic orbitals with arbitrary quantum numbers in the molecular system of coordinates

1981 ◽  
Vol 22 (3) ◽  
pp. 313-316
Author(s):  
V. I. Khleskov
2012 ◽  
Vol 90 (12) ◽  
pp. 1259-1265 ◽  
Author(s):  
Babatunde James Falaye

We present analytical solutions of the Schrödinger equation for the trigonometric Pöschl–Teller molecular potential by using a proper approximation to the centrifugal term within the framework of the asymptotic iteration method. We obtain analytic forms for the energy eigenvalues and the bound state eigenfunction solutions are obtained in terms of the generalized hypergeometric functions. Energy eigenvalues for a few diatomic molecules are calculated for arbitrary quantum numbers n and ℓ with various values of parameter α. We also studied special case ℓ = 0 and found that the results are in good agreement with findings of other methods for short-range potential.


2019 ◽  
Vol 11 ◽  
Author(s):  
Nick Panagiotides ◽  
T. S. Kosmas

As it is known, the bound muon of a muonic atom can participate in many electroweak processes as the allowed channels of the ordinary ^""-capture by the atomic nucleus, μ~ •+- (A, Z) -» (A,Z — l) + νβ, and the muon decay in orbit, μ~ -» e~ + υμ ·+- ve, as well as the exotic channels of the muon-to-electron, μ~ + (A, Z) —> (.A, Z)* + e~, and muon-to-positron, μ~ + (A, Ζ) -» (A, Ζ — 2) + e+, conversions. The latter reactions have not been seen by experiments up to now, but they are predicted by various extensions of the standard model (they violate the flavor and/or lepton quantum numbers). For all the above muonic processes, the muon-nucleus overlap integrals are necessary in order to calculate the relevant rates. These integrals can be evaluated if, in addition to the nuclear states, the wave function of the bound muon (also that of the outgoinglepton) are known. In the present work, we perform precise calculations of the muon (and electron/positron) wave functions for both the Schrödinger and Dirac equations. We use modern neural network techniques to overcome the difficulties arising from the finite size of the nucléon and nuclear Coulomb potential. As some applications, the obtained muonnucleus integrals for various muonic atoms are going to be used for evaluating exclusive muon-capture rates and muon to electron/positron conversion branching ratios.


1963 ◽  
Vol 18 (10) ◽  
pp. 1074-1087
Author(s):  
Bernd Höfflinger ◽  
Jürgen Voitländer

The second part of this series on the field gradient in Fe(C5H5)2 and [Co(C5H5)2] + attains an improved choice of the radial parts of the atomic orbitals (AO’s) according to population analysis. Thus new overlap integrals are found which favour the use of BALLHAUSEN and DAHL coefficients for the LCAO expansion of the molecular orbitals (MO’s) of the molecules cited above. All contributions to the field gradients at the sites of the metal atom nuclei can be written down formally using these coefficients and the AO basis set. One-center integrals lead back to the 〈r-3〉nl-values obtained in part I of this series. COULSON’S Molecular Zeta Function is used in order to compute the occuring two-center integrals. The results are confirmed by the application of approximation formulas, especially one which takes account of the symmetry of the field gradient operator. Without inclusion of STERNHEIMER corrections the theoretical field gradients thus obtained are 2.367 a. u. in [Co (C5H5) 2] + and 1.58 a. u. in Fe(C5H5)2 compared with experimental values of 2.11 and 1.25 a. u. respectively.


1968 ◽  
Vol 49 (10) ◽  
pp. 4301-4305 ◽  
Author(s):  
David M. Silver ◽  
Klaus Ruedenberg

2014 ◽  
Vol 12 (05) ◽  
pp. 1450028
Author(s):  
Nikos Iliopoulos ◽  
Andreas F. Terzis

We theoretically investigate the quantum correlations (in terms of concurrence of indistinguishable electrons) in a prototype molecular system (hydrogen molecule). With the assistance of the standard approximations of the linear combination of atomic orbitals and the configuration interaction methods we describe the electronic wavefunction of the ground state of the H 2 molecule. Moreover, we managed to find a rather simple analytic expression for the concurrence (the most used measure of quantum entanglement) of the two electrons when the molecule is in its lowest energy. We have found that concurrence does not really show any relation to the construction of the chemical bond.


2003 ◽  
Vol 02 (02) ◽  
pp. 147-161 ◽  
Author(s):  
Lilian Berlu ◽  
Philip Hoggan

Molecular quantum similarity measurements are based on a quantitative comparison of the one-electron densities of two molecules superposed and aligned to optimize a well-defined similarity function. In most previous work the densities have been related using a Dirac delta leading to the overlap-like quantum similarity function. The densities for the two molecules compared have generally been approximated often with a simple LCAO of s-gaussian functions. In this work, we present a one center two range expansion method for the evaluation of the overlap integrals involved in the overlap-like quantum similarity function over Slater type orbitals (STO). The single center and three types of two-center overlap integrals (involving four atomic orbitals; two in each molecule) have led to finite sums using a single center approach combined with selection rules obtained by analysis of orbital angular momentum (conservation). The three- and four-center integrals are also obtained analytically but involve infinite sums which require further study before leading to a complete set of integral codes for ab-initio quantum similarity.


1966 ◽  
Vol 7 (3) ◽  
pp. 539-546 ◽  
Author(s):  
Klaus Ruedenberg ◽  
Kiyosi O‐Ohata ◽  
D. G. Wilson

1978 ◽  
Vol 14 (1) ◽  
pp. 76-79
Author(s):  
O. F. Sychev ◽  
Yu. K. Maksyutin

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