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https://doi.org/10.22214/ijraset.2022.46641
International Journal for Research in Applied Science & Engineering Technology (IJRASET)
ISSN: 2321-9653; IC Value: 45.98; SJ Impact Factor: 7.538
Volume 10 Issue IX Sep 2022- Available at www.ijraset.com
Abstract: The radial part of Fl(r) of the pseudo Schrödinger equation has been developed in pseudo potential approach. Also the
pseudo spherical function Fl(r), the radial part of pseudo wave function k(r, , ) is expressed in terms of ion-core electron
density, Pl(r) of Hartree or Hartree-Fock one electron wave function k(r, , )
To develop the present equation, a new pseudo spherical function Yl(r) has been investigated which is helpful in determining
many types of electron densities.
The present study orients the study related to condenser matter as well as mathematical physics.
Keywords: radial part, pseudo potential, wave function, Hartree-Fock, electron densities
I. INTRODUCTION
In the free electron concepts of solids, Hartree and Hartree-Fock (HF) methodology and pseudo potential (PS) formalism have given
new orientations. The potential usedin both cases is of central field type. In both cases the self-consistent field approximation is used
where the effect of the interaction of a given electron with all others is replaced by some repulsive potential. Using these repulsive
potentials the corresponding single particle Hamiltonian of HF methodology and PS methodology are given by –
2 2 Ze 2 2 2
HHF V (r ) VHF (r )
2m r 2m
2 2 Ze 2 2 2
HPS V (r ) VPS (r ) ….. (1)
2m r 2m
Here, Hartree-Fock potential VHF(r) consists of self consistent core potential and valance electron potential –Ze2/r, while pseudo
potential VPS(r) is the sum of same valance electron potential –Ze2/r and electron-ionic model interaction potential VR(r).
The corresponding Schrödinger quantum mechanical equations are given by
HHF k [T H HF ] k Ek k
A. Physical Developments
In spherical co-ordinate system, (r, , ), the pseudo Schrödinger equation is given by
2 2 Ze 2
2m r VPS (r ) k Ek k ….. (3)
2 1 2 Ze 2
2 r 2 VPS (r ) k Ek k
2m r r r r r
©IJRASET: All Rights are Reserved | SJ Impact Factor 7.538 | ISRA Journal Impact Factor 7.894 | 464
464
International Journal for Research in Applied Science & Engineering Technology (IJRASET)
ISSN: 2321-9653; IC Value: 45.98; SJ Impact Factor: 7.538
Volume 10 Issue IX Sep 2022- Available at www.ijraset.com
1 1 2
Here, sin
sin sin 2 2
2 2 2 Ze 2
2 2 VPS (r ) k Ek k
2m r r r r r
Put = l(l+1)
2 2 2 l (l 1)
2 ( E k V ) k 0
2m r r r r2
Ze 2
Where, V = VPS (r )
r
2 2 2 l (l 1)
2 ( E V ) k 0
r 2
k
2m r r r
2 2m
r 2
2r l (l 1) r 2 2 ( Ek V ) k 0
r r
2 2
r y 2ry {r l (l 1)} y 0 …… (4)
2m
Where = ( Ek V ) & y= k
2
Suppose, r2 = am r m and solution y is of the form
m 0
k
y= b r
k 0
k …… (5)
Ck
Yl (r ) bo r 1 rk …… (6)
k 1 k!(2 2) k
Where,
1
2
1 ( 2l 1) 2 4a0 …… (7)
©IJRASET: All Rights are Reserved | SJ Impact Factor 7.538 | ISRA Journal Impact Factor 7.894 | 465
465
International Journal for Research in Applied Science & Engineering Technology (IJRASET)
ISSN: 2321-9653; IC Value: 45.98; SJ Impact Factor: 7.538
Volume 10 Issue IX Sep 2022- Available at www.ijraset.com
and
2 2 0...... 0..... 0..... a1
a1 2( 2 3).... 0..... 0...... a2
a2 a1 3( 2 4).... 0.... a3
............................................................................................................. … (8)
Ck
.............................................................................................................
a n2 a n 3 ... a1 ( n 1) (2 n)... a n 1
a n 1 a n2 .... a1 an
Ck
Yl (r ) bo r 1 rk …. (9)
k 1 k!(2 2)k
1
k (r , , ) Pn,l (r ) y, l m ( , ) ms …. (10)
r
1
Yn,l (r ) Pn.l ( r ) ….. (11)
r
r 1 Ck
Yl ( r ) bo 1 rk
r k 1 k!(2 2)k
Ck
Pl (r ) bo r 1 1 rk …. (12)
k 1 k!(2 2)k
©IJRASET: All Rights are Reserved | SJ Impact Factor 7.538 | ISRA Journal Impact Factor 7.894 | 466
466
International Journal for Research in Applied Science & Engineering Technology (IJRASET)
ISSN: 2321-9653; IC Value: 45.98; SJ Impact Factor: 7.538
Volume 10 Issue IX Sep 2022- Available at www.ijraset.com
Now we express the pseudo Schrödinger equation in spherical co-ordinate system (r , , ) similar to Hartree-Fock wave function
as
l 2
k(r, , ) r Fn.l ( r ) L (( , ) …. (13)
Y ( r ) r l 2 F ( r ) …. (14)
l 2
Now multiply and divide equation (9) by r
r l 2 Ck
= bo 1 rk
r l 2 k 0 k!(2 2) k
r Ck
Fl (r ) bo
1 rk …. (15)
r l 2 k 0 k!(2 2)k
B. Special Case
If a 0 , then l therefore equation (12) becomes
Ck
Pl (r ) bo r l 1 1 rk ….. (16)
k 1 k!(2 2) k
Similarly,
Ck
Fl (r ) bo r 2 1 rk …. (17)
k 0 k!(2 2) k
1) Fig.(1d) ,Variation of F0(r) for l=0 , as r increases then F0(r) varies from zero ,initially it is -ve then varies from –ve to
9.8107Å up to r = 8 Å and then varies exponentially.
2) Fig.(1e) F1(r) for l=1 as r increases from zero F1(r) varies from -2.46102Å to -7.1108Å up to r = 8 Å. The behavior shows
that upto r= 4Å , F1(r) has variation almost constant and for higher values of r it shows exponential behavior.
3) Fig.(1f ), Variation of F2(r) for l=2 as r increases then F2(r) varies from -6.5101Å to -41010Å up to r = 8 ÅThe behavior
shows that up to r= 4Å , F2(r) has variation almost constant and for higher values of r it shows exponential behavior .
©IJRASET: All Rights are Reserved | SJ Impact Factor 7.538 | ISRA Journal Impact Factor 7.894 | 467
467
International Journal for Research in Applied Science & Engineering Technology (IJRASET)
ISSN: 2321-9653; IC Value: 45.98; SJ Impact Factor: 7.538
Volume 10 Issue IX Sep 2022- Available at www.ijraset.com
REFERENCES
[1] D.R. Hartree, The calculations of Atomic structures, John Wiley and Sons, Inc., Newyork 1957.p.58.
[2] W. A. Harrison, Phys. Rev. 131, 2433(1963), Pseudo potential theory of metals, Benjamin, Inc. Newyork,1966.
[3] W.Kohn and L.J.Sham, Phys.Rev.,A140,1133(1965)
[4] R.W.Shaw and W.A. Harrision,Phys.Rev. 163 ,604 (1967)
[5] G.N.Watson,Theory of Bessel functions,2nd Ed. Macmillan NewYork,1945
[6] W.W.Piper,Phys.Rev.123,1281(1961)
[7] B.J.AustinV.Heine and L.J. Sham,Phys. Rev. 127,276(1962).
©IJRASET: All Rights are Reserved | SJ Impact Factor 7.538 | ISRA Journal Impact Factor 7.894 | 468
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