Electrostatic interpretation of zeros

Author(s):  
E. Hendriksen ◽  
H. van Rossum

Equations which determine the optimum form of paired-electron orbitals are derived. It is shown that for large nuclear separations these equations become the Hartree-Fock equa­tions for appropriate valence states of the separated atoms. An electrostatic interpretation of chemical bonding is developed using optimum paired-electron orbital functions. For these wave functions this simple procedure yields results identical with those obtained by the conventional method of calculation based on the Hamiltonian integral. Numerical computations by the electrostatic method are also discussed.





2013 ◽  
Vol 55 (1) ◽  
pp. 39-54
Author(s):  
LUIS ALEJANDRO MOLANO MOLANO

AbstractWe study the sequence of monic polynomials orthogonal with respect to inner product $$\begin{eqnarray*}\langle p, q\rangle = \int \nolimits \nolimits_{0}^{\infty } p(x)q(x){e}^{- x} {x}^{\alpha } \hspace{0.167em} dx+ Mp(\zeta )q(\zeta )+ N{p}^{\prime } (\zeta ){q}^{\prime } (\zeta ),\end{eqnarray*}$$ where $\alpha \gt - 1$, $M\geq 0$, $N\geq 0$, $\zeta \lt 0$, and $p$ and $q$ are polynomials with real coefficients. We deduce some interlacing properties of their zeros and, by using standard methods, we find a second-order linear differential equation satisfied by the polynomials and discuss an electrostatic model of their zeros.



2012 ◽  
Vol 2012 ◽  
pp. 1-10
Author(s):  
Rafael G. Campos ◽  
Marisol L. Calderón

We find approximate expressionsx̃(k,n,a)andỹ(k,n,a)for the real and imaginary parts of thekth zerozk=xk+iykof the Bessel polynomialyn(x;a). To obtain these closed-form formulas we use the fact that the points of well-defined curves in the complex plane are limit points of the zeros of the normalized Bessel polynomials. Thus, these zeros are first computed numerically through an implementation of the electrostatic interpretation formulas and then, a fit to the real and imaginary parts as functions ofk,nandais obtained. It is shown that the resulting complex numberx̃(k,n,a)+iỹ(k,n,a)isO(1/n2)-convergent tozkfor fixedk.



2005 ◽  
Vol 44 (26) ◽  
pp. 9613-9615 ◽  
Author(s):  
P. Balanarayan ◽  
Shridhar R. Gadre


2020 ◽  
Vol 61 (5) ◽  
pp. 053501
Author(s):  
K. Castillo ◽  
M. N. de Jesus ◽  
J. Petronilho




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