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J. Phys. Commun. 8 (2024) 025004 https://doi.org/10.1088/2399-6528/ad246e
PAPER
Electron density analysis of two-electron systems confined by
prolate spheroids with hard walls
Heichi Yanajara-Parra1, Adalberto Corella-Madueño2 , F Adrián Duarte-Alcaraz2, Rubicelia Vargas3 and
Jorge Garza3
1
Ph. D. student at Departamento de Investigación en Física, Universidad de Sonora, and fellow of CONAHCYT (México), Hermosillo,
Sonora, C. P. 83000, Mexico
2
Departamento de Física, Universidad de Sonora, Blvr. Luis Encinas y Rosales s/n, Col. Centro, C. P. 83000, Hermosillo, Sonora, Mexico
3
Universidad Autónoma Metropolitana-Iztapalapa. Departamento de Química. División de Ciencias Básicas e Ingeniería. San Rafael
Atlixco 186, Col. Vicentina. Iztapalapa. C. P. 09340. Ciudad de México, Mexico
E-mail: adalberto.corella@unison.mx
Keywords: confined systems, electron density, QTAIM, Hartree-Fock
Abstract
The electron density of two-electron systems, He and H2, was analyzed when prolate spheroids with
hard walls confine these systems. For this purpose, Hartree–Fock equations were solved using
Roothaanʼs approach with a basis set defined in prolate spheroidal coordinates imposing Dirichlet
boundary conditions. Total energy, its components, and orbital energies were analyzed for several
confinements, and some of these results were compared with those reported by other authors to test
the performance of the proposed approach. For both systems, the electron density exhibits a
maximum value out of the nuclear region for extreme confinements. The chemical bond for H2 was
analyzed through the concepts of the quantum theory of atoms in molecules, concluding that the
chemical bond of this molecule disappears under extreme conditions. For this system, estimations of
the correlation energy indicate that this is a small contribution to the total energy, and the Hartree–
Fock method contains the necessary elements to describe the chemical bond for strong confinements.
1. Introduction
The change of the electronic structure of atoms and molecules by confinement is an active field in physics and
chemistry, where many confinement effects have been studied using model potentials to mimic spatial restrictions
[1–6]. The hard walls model has been used for atoms and molecules to simulate the confinement by imposing
Dirichlet boundary conditions such that the wave function or electron density is canceled on the system’s boundaries.
The electronic configuration of atoms confined by hard walls exhibits important changes; for example, some alkali or
alkaline-earth metal atoms exhibit electronic transitions that induce orbital energies crossing [7, 8]. Such transitions
have been observed experimentally [9, 10] and corroborated by hard confinement. We have mentioned one example
where the electronic structure of atoms is altered by hard confinement. Several examples of these systems exist
[11–15]. Confinement imposed by soft walls is another important model potential for studying the electronic
structure of confined atoms and molecules, although this confinement is not considered in this article [16–23].
Confined one- and two-electron molecules have been studied considering different shapes and methods [6,
24–31]. However, the main interest in such reports is related to energy analysis, and the chemical bond has not
been the main target.In this sense, Ley-Koo and Cruz solved analytically the Schrödinger equation for the H+ 2
molecule confined by prolate spheroids with hard walls [24]. By using the analytic solution of this molecule,
Hernández-Esparza et al analyzed the chemical bond of the H+ 2 molecule through the quantum theory of atoms
in molecules (QTAIM) [32], focusing on the electron density changes induced by hard confinement [33]. One
crucial observation obtained from this study is that QTAIM detects an attractor in the region between both
nuclei. This behavior is a consequence of confinement, where the kinetic energy commands the potential energy
when hard walls confine this molecule. In addition to the H+ 2 molecule, some efforts have been made to study
molecules with more than one electron confined by hard walls, in particular for H2 [6, 25–30] and He2 [34].This
© 2024 The Author(s). Published by IOP Publishing Ltd
J. Phys. Commun. 8 (2024) 025004 H Yanajara-Parra et al

article aims to analyze the electron density in two-electron systems, He and H2, confined by prolate spheroids
with hard walls. The solution of the Hartree–Fock equations is through the Roothaanʼs approach using a basis
set defined within the prolate spheroidal coordinate system. The QTAIM was used to analyze the chemical bond.

2. Methodology

In the Born-Oppenheimer approximation, the Schrödinger equation for the H2 molecule is given in atomic unis
(a. u.) by

⎛⎜- 1 2 - 1 2 - 1 - 1 - 1 - 1 + 1 + 1 ⎞⎟ Y = E Y , (1)
1 2
⎝ 2 2 r1A r2A r1B r2B r12 2f ⎠
where 2f represents the internuclear distance, RAB. The treatment of this equation will be under the Hartree–
Fock (HF) approach [35]. Thus, the wave-function is represented by a Slater determinant built with spin-
orbitals, χ(r, ω) = f(r)σ(ω), with σ = α or σ = β. In this case we treat with the ground state, χ1 = fα and
χ2 = fβ. In general, for a closed-shell system the energy has the expression
N 2
1 1N 2N 2
EHF = å ò d ry*i (r) ⎛- 2 2⎞ yi (r) + 2 å å (Jab - Kab) , (2)
a=1 ⎝ ⎠ a = 1 b= 1

where N represents the number of electrons in the system, in our case N = 2, the Coulomb integral, Jab, is defined
as
y*a (r) y*b (r ¢) ya (r) yb (r ¢)
Jab = ò ò d rd r ¢ ∣r - r ¢∣
, (3)

and the exchange integral, Kab as

y*a (r) y*b (r ¢) yb (r) ya (r ¢)
K ab = ò ò d rd r ¢ ∣r - r ¢∣
. (4)

The set of orbitals that minimize EHF must satisfy the HF equations
N 2
⎛⎜- 1 2 +
å (Jˆa - Kˆ a ) ⎞ yi (r) =  i yi (r) ,
⎟ (5)
⎝ 2 a=1 ⎠
with
f*a (r)¢y*a (r ¢) yi (r)
Jˆa yi (r) = ò dr¢
∣r - r ¢∣
, (6)

y*a (r ¢) y*i (r ¢) ya (r)

Kˆ a yi (r) = ò dr¢ ∣r - r ¢∣
. (7)

Within HF theory the electron density has the expression,

N
r (r) = å yi (r)*yi (r). (8)
i=1

For a closed-shell system

N 2
r (r) = 2 å yi (r)*yi (r). (9)
i=1

In our methodology, the solution of the HF equations is through the Roothaan’s approach where HF orbitals
are expanded in terms of a basis set functions, gμ,
M
fi = å cm(i) gm. (10)
m

In this case, M represents the maximum number of functions in the basis set. In this way, the matrix
representation of HF equations is
Fc =  Sc, (11)
where
N 2
1
Fmn = ò d rgm*(r) ⎛⎜- 2 +
⎝ 2
å (Jˆa - Kˆ a ) ⎞ gn (r) ,
a=1
⎟

⎠
(12)

2
J. Phys. Commun. 8 (2024) 025004 H Yanajara-Parra et al

Smn = ò d rgm*(r) gn (r), (13)

and the matrix c contains the coefficients {cm(i)} and the diagonal part of matrix ò contains the orbital energies,
{òi}.
In this article, we use prolate spheroidal coordinates, defined as
r + riB
x = iA , (14)
2f
r - riB
h = iA , (15)
2f
f = f, (16)
where riM represents the distance between electron i and nucleus M. The transformation to cartesian coordinates
is
x = f x 2 - 1 1 - h 2 cos f , (17)
y = f x 2 - 1 1 - h 2 sin f , (18)
z = fxh , (19)
where 1 „ ξ < ∞ , −1 „ η „ 1, 0 „ f < 2π, and f is chosen to be equal to half the internuclear distance. Because
we are interested in the electron density behavior along the internuclear axis, ρ(r) and its derivatives are evaluated
in Cartesian coordinates.
In our study, we use a basis set with functions of the form
x
gj (x , h , f) = e -ax ⎛⎜1 - ⎞⎟ P bj (h ) , (20)
⎝ x0 ⎠
where Pbj is a Legendre polynomial and bj is an even integer. This basis set assures that the wave function vanishes
when ξ = ξ0. In this way we are imposing the Dirichlet boundary conditions associated to hard walls or
impenetrable walls.
One-electron and two-electron integrals are evaluated before performing each self-consistent field process
(SCF). Integration over η does not have spatial restrictions. Consequently, all integrals involving this variable
have the following form,
1
Is (r , i , j ) º ò-1 Pr (h) Pi (h) Pj (h) h sdh, (21)

which is written in terms of Wigner 3-j symbols. The integration over the f variable is trivial due to the azimutal
symmetry of the molecule.
All integrals over the ξ coordinate can be written in terms of the following integrals
x0
A n ( a ; x 0) = ò1 x ne -ax dx (22)
x0
Fn (a ; x 0) = ò1 x ne -axQ 0 (x ) dx (23)

where:
1 x+1
Q 0 (x ) = log (24)
2 x-1
Integration of equations (22) and (23) are carried out via iterative integration by parts. It is worth noting that for
large n values the integrand is highly oscillatory which leads to precision issues. We solve possible numerical
instabilities by using arbitrary precision via the GNU MPFR library [36]. For each RAB and ξ0, the exponent α in
(20) is optimized to obtain the lowest HF energy. All matrix elements and the SCF procedure were implemented
through an application designed by us and based on the C programming techniques.
For the electron density analysis, ρ(r), and its gradient, ∇ρ(r), we use Cartesian coordinates since from
equations (14)–(15) if x = y = 0 then the z-axis is relevant for our analysis, such that
∣z + f ∣ + ∣z - f ∣
x= , (25)
2f
and
∣z + f ∣ - ∣z - f ∣
h= . (26)
2f
In this way ρ(r) = ρ(z). Mathematica© v11 was used for the visual analysis of these quantities.

3
J. Phys. Commun. 8 (2024) 025004 H Yanajara-Parra et al

Table 1. Total energy, in Hartrees, for the hydrogen atom confined by a prolate spheroidal cage with hard walls.

ξ0 Exact[24] Reference [37] Reference [38] Reference [39] Reference [40] This work

10 −0.499999 −0.4996 −0.4993(5) −0.4997 −0.4999

7.9309 −0.49995 −0.4991 −0.4996
5.1423 −0.495 −0.4920 −0.4920 −0.4936
5 −0.493748 −0.4883 −0.4906 −0.4923
4.1048 −0.475 −0.4710 −0.4713 −0.4736
3.3931 −0.425 −0.4220 −0.4217 −0.4241
3.0697 −0.375 −0.3724 −0.3721 −0.3745
3 −0.360204 −0.3563 −0.3574 −0.3598
2.5918 −0.225 −0.2245 −0.2225 −0.2249
2.4142 −0.125 −0.1250 −0.1223 −0.1250
2.2298 0.025 0.0261 0.0283 0.0251
2 0.321 324 0.3330 0.3264 0.3216
1.9978 0.325 0.3342(5) 0.3301 0.3253
1.5 2.138 205 2.357 2.1925 2.1394

Table 2. Total energy for the helium atom confined by a prolate spheroidal cage with
hard walls. J, K and ò represent Coulomb, exchange and orbital energy, respectively. All
quantities are in Hartrees.

Total energy

ξ0 Reference [41] This work J K ò

20.0 −2.8409 −2.8483 4.2105 −2.1052 −0.8979

15.0 −2.8361 −2.8472 4.2156 −2.1080 −0.8967
12.0 −2.8293 −2.8455 4.2247 −2.1123 −0.8947
10.0 −2.8198 −2.8425 4.239 −2.1195 −0.8914
8.0 −2.7974 −2.8337 4.2784 −2.1392 −0.8821
6.0 −2.7220 −2.7902 4.4308 −2.2154 −0.8413
4.0 −2.2642 −2.4065 5.1522 −2.5761 −0.5593
3.0 −1.1036 −1.2808 6.2004 −3.1002 0.1347
2.0 4.8395 4.7542 8.5881 −4.2940 3.4506
1.8 8.5712 8.4511 9.4659 −4.7330 5.4088
1.6 15.3383 14.8764 10.7190 −5.3596 8.7781
1.4 29.7952 27.6682 12.8130 −6.4065 15.4357
1.2 74.7664 63.7393 17.1000 −8.5500 34.0072

3. Results

3.1. Hydrogen atom

Before analyzing the chemical bond in the H2 molecule, we tested our implementation with a hydrogen atom
confined by a prolate spheroidal box. The results of this system from the different approaches are presented in
table 1. Naturally, exact results are the main target of any new methodology designed to solve the Schrödinger
equation. From table 1, our approach is convenient for describing the hydrogen atom confined by a prolate
spheroidal box using three functions in the basis set. Although our approach with three functions in the basis set
gives numerical results close to the exact ones, the performance of the basis set is better for small values of ξ0.

3.2. Helium atom

The helium atom confined by a prolate box with hard walls is another system that can be studied using our
methodology. This system’s total energy and electron-electron components are listed in table 2. In this table, we
also report the results published by Corella-Madueño et al [41] for this system under the same confinement.
From this table, we appreciate the good performance of our numerical approach, which gives lower values than
those reported by Corella-Maduño et al [41], particularly for extreme confinements. The electron-electron
interaction involved in the HF method has the Coulomb contribution, J, and exchange energy, K. Both
quantities are reported in table 2. This table shows that for small values of ξ0, J increases and K decreases almost
at the same rate; this behavior is similar to that presented by atoms confined by spheres with hard walls [22].
Thus, the confinement imposed by the hard walls induced more negative exchange energy values. To the best of
our knowledge, this is the first time that this observation has been confirmed for two different shapes of

4
J. Phys. Commun. 8 (2024) 025004 H Yanajara-Parra et al

Figure 1. Electron density along the focal axis of the He atom for ξ0 values between 20 and 1.6.

Figure 2. Electron density along the focal axis of the He atom for ξ0 values between 1.6 and 1.25.

confinement with hard walls. The occupied orbital energy represents the ionization potential, I, under the
Koopmans theorem since I = –ò for the HF approach. We observe from table 2 that in the region 3.0 < ξ0 < 4.0,
this quantity is zero. The behavior presented by I under a prolate spheroidal box with hard walls is similar to that
observed when a sphere imposes confinement.
The electron density, ρ(r), of this atom for several values of ξ0 is presented in figures 1 and 2. In this case, ρ(r)
is evaluated over the focal axis, where the helium nucleus is at the focus on the right side. In the early stages of the
confinement, the electron density is increased at the nucleus position, showing its maximum value right at this
point. For extreme confinements (small values of ξ0), the electron density maximum shifts towards the box’s
center. From these figures, it is clear that the action of extreme confinements on ρ(r) reduces the interaction of
the nucleus over the electron density.

3.3. H2 molecule
We begin our study of the H2 system by computing the total energy of the free molecule for RAB =1.4 a.u. From
our approach, we obtain EHF = −1.32066674 a.u., which differs by 0.14% from the HF-limit
(EHF−limit = −1.133628674 a.u. [42]). Therefore, we expect a similar performance of our approach for the
confined H2.
Batael et al have reported results for the H2 confined by the same conditions imposed in this article [26].
However, in that report, Batael et al used a correlated wave function, and consequently, they have total energies

5
J. Phys. Commun. 8 (2024) 025004 H Yanajara-Parra et al

Table 3. Total energy for the hydrogen molecule confined by a prolate spheroidal
box with hard walls. The values obtained from this approach (EHF) are compared
with values obtained by Batael et al [13] (E). All quantities are in Hartrees.

RABξc RAB ξc E EHF E − EHF

2 0.454 00 4.405 000 4.6217 4.6443 −0.0226

2 0.4493 4.520 000 4.6212 4.4158 +0.2054
3 0.683 4.392 000 0.6711 0.6939 −0.0228
4 0.885 4.519 000 −0.4503 −0.4288 −0.0215
4 0.8949 4.469 700 −0.4510 −0.4292 −0.0218
6 1.117 5.097 000 −1.0209 −0.9998 −0.0211
6 1.1171 5.097 000 −1.0210 −0.9999 −0.0211
8 1.321 6.056 000 −1.1219 −1.1015 −0.0204
8 1.3503 5.924 600 −1.1237 −1.1015 −0.0222
10 1.372 7.288 000 −1.1431 −1.1226 −0.0205
10 1.3985 7.150 000 −1.1436 −1.1225 −0.0211
12 1.386 8.658 000 −1.1465 −1.1280 −0.0185
13 1.4 9.285 714 −1.1660 −1.1291 −0.0369

lower than the HF limit. In table 3 we are reporting EHF from our approach, contrasted with those obtained by
Batael et al.
In table 3, we do not want to compare our HF energy (EHF) with that reported by Batael et al (E) since our
wave function is not correlated. Instead, we want to report the energy difference E − EHF since this approximates
the correlation energy. Values for RAB and ξ0 are taken from table 1 of reference [26]. Table 3 shows that E − EHF
is almost constant, around −0.02 a.u., for different values of RABξ0 ,except for RABξ0 = 13. We must mention an
inconsistency in a value reported by Batael et al for RAB = 0.4493 and ξ0 = 4.52 the product RABξ0 is 2.030 836
and in table 1 of reference [26] Batael is reporting as RABξ0 = 2. We think that the value reported by Batael et al
E = 4.6212 a.u. is a typing error, and they must check this result. From this discussion, it is clear the the
correlation energy is a small component of the total energy. Therefore, the HF method is adequate to describe
the chemical bond for the confined H2 molecule. On the other side, it is important to mention that for the He
atom confined by spherical hard walls, the correlation energy is almost constant for any confinement[43].
Connecting the observations for H2 and He confined by hard walls, the correlation energy for two-electron
systems is almost constant for different shapes of confinements.
The total energy, EHF, and components of the energy are reported in table 4. This table shows a similar
behavior to that obtained for the confined helium atom. The Coulomb electron-electron energy increases, and
exchange energy decreases when the H2 molecule is confined. In both cases, the rate change is almost the same.
From here, it is evident that the kinetic energy changes rapidly when the confinement is increased. For this
reason, the kinetic energy commands the behavior of the total energy in extreme confinements. Naturally, this
behavior must be mapped over the electron density.
The electron density along the internuclear axis is presented in figures 3 and 4 for several values of ξ0. For
convenience, the internuclear axis is aligned with the z-axis and for both figures, RAB = 1.4 a.u. From these
figures, there are several interesting results. For some values of ξ0, the electron density increases and reaches a
maximum value. However, this property goes to zero for small values of ξ0. This behavior is enhanced in figure 5.
Figure 3 shows that the maximum value of ρ(r) at the nucleus is reached when this property is constant along the
internuclear axis. Another interesting result from figures 3 and 4 is related to the electron density evaluated at the
middle of the internuclear axis. This quantity always is increased when ξ0 is decreased.
According to the QTAIM, a bond critical point (BCP) is determined when ∇ρ = 0 and there is one negative
eigenvalue of the Hessian of ρ(r). In our case, two hydrogen atoms form a chemical bond, and we have a BCP in
the middle of the internuclear axis, as can be appreciated from figure 3. However, from figure 4, it is clear that the
curvature of the electron density changes in the middle of the internuclear axis and becomes a maximum; this is
no longer a BCP.
Recently, Hernández-Esparza et al demonstrated that the electron density at the BCP of the H+ 2 molecule
increases as ξ0 decreases[33]. Furthermore, they showed that the electron density of this one electron system
starts to localize in both nuclei as ξ0 decreases to a maximum value x max
0
which is a bifurcation point at which the
BCP lowers its rank and becomes a degenerate (2, −2) critical point. For x0 < x max 0
the electron density starts
shifting towards the center of the focal axis, effectively destroying the common molecular structure of the H+ 2
molecule. As we have discussed the H2 molecule above, the behavior found by Hernández-Esparza et al for H+ 2 is
similar to the H2.

6
J. Phys. Commun. 8 (2024) 025004 H Yanajara-Parra et al

Figure 3. Electron density along the focal axis of the H2 molecule for ξ0 values between 10 and 2.

Table 4. Total HF energy (EHF) and its components: kinetic (T), nucleus-electron (V), Coulomb
electron-electron (J), exchange electron-electron (K), for the H2 molecule confined by a prolate
spheroidal box with hard walls. In this case, the inter-nuclear distance RAB = 1.4 a.u. All quantities are
in atomic units.

ξ0 E T V J K

∞ −1.13206674 1.126 052 63 −3.63658136 2.656 706 39 −1.32835319

10.0 −1.12987053 1.131 700 38 −3.64409926 2.672 971 91 −1.33648595
9.60 −1.12950513 1.132 810 34 −3.64541861 2.675 271 04 −1.33763552
9.00 −1.12875642 1.135 229 87 −3.64823652 2.679 859 39 −1.33992969
8.60 −1.12806005 1.137 551 39 −3.65088093 2.683 936 40 −1.34196820
8.00 −1.12653771 1.142 729 72 −3.65663283 2.692 320 05 −1.34616002
7.60 −1.12502372 1.148 154 32 −3.66255138 2.700 351 80 −1.35017590
7.00 −1.12145561 1.160 923 22 −3.67610614 2.717 767 74 −1.35888387
6.60 −1.11763869 1.174 309 71 −3.68990213 2.734 673 39 −1.36733669
6.00 −1.10792569 1.207 563 18 −3.72310653 2.773 329 10 −1.38666455
5.80 −1.10299039 1.223 954 00 −3.73904993 2.791 280 67 −1.39564033
5.60 −1.09679743 1.243 819 16 −3.75798939 2.812 349 67 −1.40617483
5.40 −1.08898878 1.268 303 68 −3.78095340 2.837 502 32 −1.41875116
5.20 −1.07909748 1.298 165 13 −3.80834260 2.867 178 53 −1.43358926
5.00 −1.06651269 1.334 546 32 −3.84087245 2.902 112 27 −1.45105613
4.80 −1.05043234 1.379 333 15 −3.87997154 2.943 682 81 −1.47184140
4.60 −1.02979863 1.433 886 58 −3.92608740 2.992 467 30 −1.49623365
4.40 −1.00320873 1.500 786 08 −3.98080093 3.050 083 07 −1.52504153
4.20 −0.96878946 1.582 797 00 −4.04535963 3.117 951 33 −1.55897566
4.00 −0.92401805 1.683 247 59 −4.12094193 3.197 563 06 −1.59878153
3.80 −0.86546210 1.806 845 26 −4.20938738 3.291 178 02 −1.64558901
3.60 −0.78839030 1.959 448 45 −4.31243995 3.401 262 78 −1.70063139
3.40 −0.68618163 2.148 773 82 −4.43194217 3.530 804 88 −1.76540244
3.20 −0.54939911 2.385 460 16 −4.57009109 3.683 785 32 −1.84189266
3.00 −0.36429481 2.684 227 72 −4.72913723 3.865 316 88 −1.93265844
2.80 −0.11030970 3.066 283 15 −4.91149477 4.082 465 37 −2.04123268
2.60 0.244 286 08 3.562 724 36 −5.11891143 4.344 750 32 −2.17237516
2.40 0.750 393 62 4.221 849 83 −5.35237871 4.666 547 50 −2.33327375
2.20 1.493 718 43 5.121 761 59 −5.60973622 5.069 629 70 −2.53481485
2.00 2.627 940 10 6.398 657 83 −5.88259772 5.590 377 33 −2.79518866
1.80 4.453 536 66 8.314 454 94 −6.14869691 6.293 971 84 −3.14698592
1.60 7.640 066 65 11.458 979 6 −6.36112831 7.311 718 39 −3.65585919
1.40 14.063 948 1 17.559 749 4 −6.44696039 8.947 493 40 −4.47374670
1.20 32.474 466 4 35.118 077 8 −6.38647337 12.114 305 1 −6.05715257

7
J. Phys. Commun. 8 (2024) 025004 H Yanajara-Parra et al

Figure 4. Electron density along the focal axis of the H2 molecule for ξ0 values between 2 and 1.1.

Figure 5. Electron density evaluated at a nucleus of the H2 molecule.

4. Conclusions

Two-electron systems, He and H2, confined by prolate spheroids with hard walls, were studied in this article.
When the volume that contains the atom or the molecule is reduced, the energy components change. The energy
change rate is similar for the Coulomb and exchange electron-electron contributions. As a preliminary result, we
found that the correlation energy for the H2 molecule is small and almost constant for several confinements. For
the He atom, we found that the electron density along the focal axis grows around the nucleus as the parameter
ξ0 decreases, but as this parameter continues to decrease, the maximum electron density shifts toward the center
of the box. In the case of the H2 molecule, the electron density along the focal axis increases at the position of the
nuclei as the parameter ξ0 diminishes, and this is a constant between both nuclei for a critical value of x max
0
. For
x0 < x max
0
, the electron density exhibits a maximum at the middle of the nuclei positions, and from the quantum
theory of atoms in molecules, this point does not represent a bond critical point indicating that the chemical
bond disappears. Our group is working to obtain a code for many-electron diatomic molecules under the
Hartree–Fock method as a starting point since we are interested in correlated methods and excited states of
confined diatomic molecules.

Acknowledgments

This work was supported by CONAHCYT, México, through project FC-2016/2412 and scholarship 785 566.

8
J. Phys. Commun. 8 (2024) 025004 H Yanajara-Parra et al

Data availability statement

All data that support the findings of this study are included within the article (and any supplementary files).

Conflict of interest

No potential conflict of interest was reported by the authors.

ORCID iDs

Adalberto Corella-Madueño https://orcid.org/0000-0001-8743-647X

Jorge Garza https://orcid.org/0000-0003-4249-6078

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