Pemodelan Inversi Non-Linear dengan Pendekatan Linear

Pesta Indra Sigalingging, Wahyu

Physics Education Program, Faculty of Teacher Training and Education, Jember University,
Jember, 68121, East Java, Indonesia

E-mail: mirda.foundation@gmail.com

Abstract. The goals of this research is to determine the wave function and energy of Lithium
ion (Li2+) under electrostatic field using Schrodinger equation and second order perturbation
theory. The first step of this research is determine the wave function of Lithium ion using
Schrodinger equation consists of radial, polar, and azimuth wave function until the quantum
number n ≤ 3. For the development, would be analyzed the variation of wave function and energy
levels where the Lithium ion placed in the homogeny electric field. The variation of wave
function and energy levels can be calculated using perturbation theory until second order
correction. The result then simulated using computer and can be compared with the general
condition of Lithium ion without any perturbation.

1. Introduction
Mathematically, the relationship between wave and particle dualism can be explained by using a second
order partial differential equation known as the Schrodinger equation [1]. One application of the
Schrodinger equation is to analyze the behavior of electron in Hydrogen-like atoms. Schrodinger's
equation for Hydrogen-like atoms given by:

ħ2 2 (1)
∇ Ψ(r, θ, φ) + (E - V(r) ) Ψ(r, θ ,φ) = 0
2m

Using Laplacian in spherical coordinate,

1 ∂ ∂ 1 ∂ ∂ 1 ∂2 (2)
∇2 = r2 + 2 sin θ +
r2 ∂r ∂r r sin θ ∂θ ∂θ r2 sin2 θ ∂φ2

- Ze2
V(r) =
4πϵ rc (3)
Equation (1) completely written as:

ħ2 1 ∂ ∂Ψ 1 ∂ ∂Ψ 1 ∂2 Ψ -e2 (4)
- r2 + sin θ + + Ψ=EΨ
2m r2 ∂r ∂r sin θ ∂θ ∂θ 2
sin θ ∂φ2 4πϵ0 rc

To get the solution of equation (3) we used variable separation method:

 Ψ(r) = Ψ(r, θ, φ) = R(r)Θ(θ)Φ(φ) (5)

1 ∂ ∂R 1 ∂ ∂Θ 1 ∂2 Φ 2mr2 e2 (6)
r2 + sin θ + + E+ =0
R ∂r ∂r Θ sin θ ∂θ ∂θ 2
Φ sin θ ∂φ2 ħ 2
4πϵ0 rc

we use a constant C = β-β = 0 so that the above equations can be grouped into two radial-order
differential equations and the angular function differential equations as follows:

∂ ∂R 2mr2 e2 (7)
r2 + 2 E+ R = βR
∂r ∂r ħ 4πϵ0 rc

1 ∂ ∂Θ
sin θ ∂θ + βΘ -
m2 Θ
=0 (8)
sin θ ∂θ sin2 θ

∂2 Φ (9)
+ m2 Φ = 0
∂φ2

Equation (7) is called Radial equation (r). Equation (8) is called the Polar equation (θ). Equation (9) is
called the Azimuth equation (φ) [2-3].
In this research will be studied wave function and energy one of Hydrogen-like atom group that is
Lithium ion. Groups of particles including hydrogen-like atoms are hydrogen atoms (Z = 1) and their
isotopes, deuterium (A = 2, Z = 1), tritium (A = 3, Z = 1), Helium (He+) ions are losing Helium atoms
one of its two electrons (Z = 2), as well as the Lithium ion (Li2+), a Lithium atom which loses two of its
three electrons (Z = 3) [4-5].
In its application Lithium atoms and Lithium ions are widely used as batteries for a variety of
electronics devices. The working principle of using Lithium Li2+ ions in battery refers to the concept of
electron excitation. In use, the electrons absorb the energy from the stored capacitor in the field form.
As a result the electrons will experience excitation of from low energy levels n = 1 to another state with
higher energy levels n > 1. After reaching the outer shell the electrons will then detach and become free
electrons. The existence of these free electrons will produce an electric current used by the processor to
operate electronic devices.
To study the excitation behavior of electrons can be used a mathematical approach that is the
perturbation theory [6]. Based on the disturbance tribe, perturbation theory can be grouped into time-
independent and time-dependent perturbation. Based on the influence of quantum numbers on energy
correction, perturbation therory can be distinguished for non-degenerate cases and degenerate disorders
[7]. In this research will be studied the influence of electrostatic field to the wave function on the ground
state (1s) to the second order correction. The study was performed on the basic level wave function
because in the ground state n = 1 and l = 0 there is only one electron state that will produce the value of
one energy level. Such a condition is referred to as a non-degenerate state that will be the focus of the
problem in this study. If a higher state study is used, for example n = 2 there will be two combinations
of quantum numbers yielding the same energy level values n = 2 l = 0 and n = 2 l = 1. Such a condition
is called a degenerate state. The level of precision calculation on the theory of disorder is determined by
correction orders. The higher correction order indicates more accurate and thorough research [8-10].

2. Method
This research is a type of non-experimental development research that is study literature. The research
steps include:

2.1. Preparation
This stage is preparing the information materials by collecting quantum mechanics books, mathematical
physics and journals on single electron atoms, especially Lithium ion, Schrodinger equations, and the
theory of disorders.

2.2. Theory development

The developed theories are the study of wave and energy functions to the second order correction for
Lithium ion due to the influence of the electrostatic field. The first step is to determine the lithium ion
wave function for n ≤ 3. The next step is to determine the wave function and energy to second order
correction by using the perturbation theory approach. The corrected wave function is a wave function
for ground state (1s).

2.3. Results
The results obtained from this research are mathematical equations of wave function and energy up to
second order correction due to electrostatic field perturbation.

2.4. Validation
At this stage we simulated the graph of wave function and the radially probable density graph of
hydrogen atom obtained from the development result as the validation material. The graph is then
matched to a graph of wave function and probability meeting of hydrogen atoms obtained from various
literature books and previous related studies.

2.5. Simulation
The simulation stage is a numerical calculation phase to determine the Lithium ion wave function by
using Matlab2012 software. The resulting output is a graph simulation of the Lithium ion wave function
up to n ≤ 3, the probability value is obtained by using the simpson's rule method.

3. Result and discussion

The wave functions obtained are Radial wave function Rnl (r), Polar wave function Θlm (θ), and
Azimuth wave function Φm (φ). The following will show the Lithium ion wave function data for n ≤3:

Table 1. Wave function of Lithium ion

Quantum numbers Spherical harmonics Wave function

Radial wave functions
Orbital ( , ) ( , , )= ( ) ( , )
Rnl (r)
n l m
3
3 3r 1 1 3 2 - a3r
3 -
1 0 0 s 2( 2
) e a0 1 1 a ) e
( 0
a0 (4π)2 0
(π) 2
3 3r 1 1 3
3
3r -
3r
3 3r -
0 0 s ( 2
) 2- e 2 a0 1 1 ( )2 2- e 2 a0
2a0 a0 2a0 a0
(4π)2 2(π)2
3
3r 3r
3 3r - 1 1 3 2 3r - 2a
0 pz 3
a0
e 2a0
(
3
)2 cos θ 1
( ) e 0 cos θ
(2a0 )2 4π 2a0 a0
2(π)2
2 3r
3
- 1 1 3r
3 2 3r - 2a
3 3r
1 px 3
a0
e 2a0
(
3
) sin θ cos φ
2
1 ( ) e 0 sin θ cos φ
(2a0 )2 4π 2a0 a0
2(π)2
±1 3
3r 3r
3 3r - 1 1 3 2 3r - 2a
py 3
a0
e 2a0
(
3
) sin θ sin φ
2
1 ( ) e 0 sin θ sin φ
(2a0 )2 4π 2a0 a0
2(π)2
1 4 r2 -
r 1 1 1 2r2 2r -
r
3 0 0 s 3 1 2
e a0
1 1 3 2- +1 e a0
(a0 )2 3(10)2
a0
(4π)2 3a0 a0
(π)2 a0 2
 e
-
r
a0 8 r r2
1 4 1 r r2 -
r
a0 cos θ
3 - e
0 pz 3 1 -
a0 2a0 2 ( ) cos θ
2
1 3 a0 2a0 2
(a0 )2 3(2)2 4π (6π)2 (a0 )2
-
r
1 4 1 r r2 -
r
e a0 8 r r2 3 - e a0 sin θ cos φ
1 px 3 1 - 2 ( )2 sin θ cos φ 1 3 a0 2a0 2
(6π)2 (a0 )2
(a0 )2 a0 2a0 4π
3(2)2
±1
-
r
1 4 1 r r2 -
r
py
e a0 8 r
-
r2
(
3
)2 sin θ sin φ 1 3 - 2 e a0 sin θ sin φ
3 1
a0 2a0 2 a0 2a0
(a0 )2 3(2)2 4π (6π)2 (a0 )2
r 1 r
1 4 r2 - 1 r2 -
0 dzz e a0 5 2 e a0
3cos2 ɵ - 1
3
(a0 )2
1
3(10)2
a0 2
( ) 3cos2 θ - 1 1
a 3
3(2πa0 )2 0
r
16π
1 4 r2 - 1 2 r2 -
r
e sin θ cos θ cos φ
a0
dzx 3 1
a0 2 15 2 e a0
(a0 )2 3(10)2 ( ) sin θ cos θ cos φ 1a 3
4π (6πa0 )2 0
±1 r 2
2 1 4 r2 - 1 2 r - ar
e sin θ cos θ sin φ
a0
dyz 3 1 2 15 2 1a 3e
0
(a0 )2 3(10)2
a0
( ) sin θ cos θ sin φ
4π (6πa0 )2 0
r r
1 4 r2 - 1 1 r2 -
dx2 – y2 3 1 2
e a0
(
15
) sin θ
2 2
cos2 φ 1 3
e a0
sin2 θ cos2 φ
(a0 )2 a0 a0
3(10)2 16π (6πa0 )2
±2 r r
1 4 r2 - 1 1 r2 -
dxy 3 1 2
e a0
(
15
) sin θ sin φ
2 2 2 1 3
e a0 sin2 θ sin2 φ
(a0 )2 a0 a0
3(10)2 16π (6πa0 )2

In this research we studied the effect of electrostatic field on wave function and energy level change on
Lithium ion. The following is the result of second order correction:

Table 2. Second order correction of wave function

Wave function
3
1 3 2 3r
Initial -
a0
1
e
a0
(π)2
( )
1st order correction

3r 3r
-
-6.5758 × 10-4 E 3 e 2a0 cos θ
(a0 )2
( )
2nd order correction

Correction of wave 1 -
r 1 2r2 2r 2 r(2a0 - r)
0.497×10-27 E2 3e
a0
1 2 - a +1 + 1 cos θ + sin θ (sin φ + cos φ) +
function 3a0 0 a0 2
a0 2 (π)2 (6π)2

1 r2 2 r2 1 r2
1 3cos2 θ - 1 + 1 sin θ cos θ(sin φ + cos φ) + 1 sin2 θ
a0 2 a 2 a0 2
3(2π)2 (6π)2 0 (6π)2

Complete correction
= ( ) + ( )+ ( )
 3√3 1 -
3r 3r -
3r 1 -
r 1 2r2 2r
3 e a0 (-6.5758×10-4 )E
3 e 2a0 cos θ + 0.9497×10-27 E2 3e
a0
1 - +1 +
√π a0 2 (a0 )2 a0 2 (π)2 3a0 2 a0
2 r(2a0 - r) 1 r2
1 cos θ + sin θ (sin φ + cos φ) + 1 3cos2 θ - 1 +
a0 2 a0 2
(6π)2 3(2π)2
2 r2 1 r2
1 a 2 sin θ cos θ(sin φ + cos φ) + 1 a0 2
sin2 ɵ
(6π)2 0 (6π)2

Table 3. Second order correction of energy

Energy correction (Joule)
Initial Energy st nd
1 order 2 order Complete correction
(Joule)
ϵ1 (1) ϵ1 (2) ϵ1 = ϵ1 (0) + ϵ1 (1) +ϵ1 (2)
ϵ1 (0) -195.84 × 10-19 0 -7.35 × 10-45 E2 -195.84 × 10-19 -7.35 ×10-45 E2

Lithium ion are one of the groups of particles that have single electrons. Lithium ion are generated
from Lithium atoms that lose 2 of their 3 electrons. Thus the Lithium ion can be symbolized as Li2+.
Issues related to atoms with single electrons such as Lithium ions (Li2+) can be solved by using the
Schrodinger equation. This study is limited to the use of time-independent Schrodinger equations in
which the behavior of electron motion is based on the Bohr atom model.
Schrodinger equation can be solved by using variable separation method to obtain complex analytical
solution in the form of wave function. The wave function is the quantity used to describe the duality
properties possessed by a particle such as an electron [11-12]. In quantum mechanics the behavior of
electron motion becomes very complex because the shape of the wave function depends not only on
quantum number n but also depends on l and m. n is called the principal quantum number that determines
the energy levels of a particle. l is referred to as the quantum number of azimuth relating to the direction
and shape of the wave function. m is called a magnetic quantum number that is related to the
phenomenon that energy levels can vary with the influence of the magnetic field. However, in this study
it is limited that the influence of magnetic field and spin effect can be ignored. Lithium ion wave function
consists of Radial wave function Rnl (r) and the spherical harmonic function Y(θ, φ) which is a
combination of the Polar Θ (θ) and the Azimuth wave function Φ(φ). The following is a graph of the
Radial wave function of Lithium obtained using Matlab2012 software:

Max
Max

(a) (b)
 Max

(c)

Figure 1. Radial wave function of Lithium ion, (a) n = 1, (b) n = 2, (c) n = 3

In this research we studied the effect of electrostatic field on changes of wave function and energy level of
Lithium ion up to second order correction. The perturbation theory used in this study is time-independent for
non-degenerate systems. This means there is no combination of several different quantum numbers that can
produce the same energy level, as is the case for the degenerate case. The wave function studied using the
perturbation theory is only the Lithium ion wave function for the ground state of which is Ψ1s.
The given perturbation is a static electric field (electrosatic field). Electrostatic field perturbation is chosen
by considering the application of the use of Lithium ion as a battery-making material that is widely used by
various portable electronic devices. In the application, the electric field is generated by electrons outside the
lithium that can come from free electrons in the electronic devices conductor. This study is limited that the
magnetic field effects of the outer electrons are small enough to be negligible. Thus the influence of magnetic
spin can also be neglected. The perturbed Hamiltonian is given by the equation, G = er . E = |e| |E||r| cos θ
with θ is the angle formed between the electric field E with the positive z-axis [13-14]. The first correction is
made to the wave function shown in table 2.
From the complete equations of second order correction it can be seen that the presence of electrostatic
field perturbation causes the electrons excitate to a higher quantum number. Based on the calculation process
it is known that the first order correction shows the excited electron from the ground state n = 1 (1s) to the
first excitation state n = 2. This is seen in the correction equation of first order where there is a wave function
for the level n = 2 described by ( ) which includes 2s, 2pz, 2py, 2px. The second order correction denotes
the excited electron to the second excitation state n = 3. In the equation there is a wave function for level n =
3 that is ( ) which includes 3s, 3pz, 3py, 3px, 3dzz, 3dzx, 3dyz, 3dx2- y2, 3dxy. The orbitals are arranged and
sorted by a combination of quantum numbers l and m. The first orbital of s orbitals is composed by the
combinations l = 0 and m = 0. The second orbitals are pz composed by combinations l = 1 and m = 0. The third
orbitals are py composed by combinations l = 1 and m = +1. The fourth orbitals are px composed by
combinations l = 1 and m = -1. The combination of l and m against the order of orbital arrangement can be
seen in table 1. The orbitals shown in the figure below is described using Matlab2012:
 (a) (b) (c)

(d) (e) (f)

(g) (h)

Figure 2. Spherical harmonics wave function for orbitals, (a) s, (b) px, (c) py, (d) pz, (e) dzz, (f) dzx, (g)
dyz, (h) dxy

Based on the first and second order correction, it can be explained physically that the order correction
on the perturbation theory indicates the degree of accuracy to determine the effect of perturbation with
the excitation level of the electron. The higher order correction, then the calculation will become more
accurate and will be more complete wave function to be obtained.
Further correction of energy from Lithium ion due to electrostatic field perturbation. Calculation for
Lithium ion energy before correction is done for n = 1 is ϵ1 (0) = -195.84 × 10-19 Joule and for n = 2 is
ϵ2 (0) = - 48.96 × 10-19 Joule. The negative sign (-) in energy signifies the existence of the electron
binding energy to the atomic nucleus. The negative sign of energy has only a physical meaning, not
meaningful mathematically. As described that energy value is inversely proportional to the value of the
principal quantum number n. Increased value of n causes a decrease in energy levels. If the quantum
number n is so greater to n → ~ causes the radius of the atom also become larger. However, in this
condition the energy value will continue to decrease toward the value of zero written En → 0. Physically
it can be interpreted that protons and electrons are very far apart from each other causing the loss of
bonding interactions between electrons and protons [15]. In this condition it is said that the atoms are
ionized. The results obtained in the study were in accordance with the theory described in the literature
book where the energy of the Lithium ion decreased from the base state n = 1 to the first excitation state
n = 2.
In the first order correction it is found that the lithium ion energy ϵ1 (1) = 0. Physically it can be
interpreted that the electrostatic field does not affect the magnitude of the electron energy at the first
excitation level. The value of energy correction on Lithium ions can be seen in table 3. Based on the
data of the research results in table 3 it is known that the energy correction value has decreased from the
correction of first order ϵ1 (1) = 0 to the second order correction ϵ1 (2) = -7.35 × 10-45 E2.

4. Conclusions
Based on the first and second order correction, it can be explained physically that the order correction
on the perturbation theory indicates the degree of accuracy to determine the effect of perturbation with
the excitation level of the electron. The higher order correction, then the calculation will become more
accurate and more complete wave function obtained. In general it can be concluded that the data obtained
research results are in accordance with the theory of various literature books and similar previous
research results in the subject of the theory of disorder. In order to develop theory, the authors provide
some advices related to research on particle physics and high energy. In the development of the theory
of quantum mechanics can be used methods or approaches other than the perturbation theory that is Ritz
variation method and WKB method (quantization of semiclassic energy). As a variation can be studied
the effect of a magnetic field disturbance so that the spin effect is no longer improved.

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