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AQ: 1

Semiempirical Evaluation of the Global

Hardness of the Atoms of 103 Elements
of the Periodic Table Using the Most
Probable Radii as their Size Descriptors
AQ: 2 DULAL C. GHOSH, NAZMUL ISLAM
Department of Chemistry, University of Kalyani, Kalyani 741235, India

Received 28 January 2009; accepted 18 February 2009

Published online 00 Month 2009 in Wiley InterScience (www.interscience.wiley.com).
DOI 10.1002/qua.22202

ABSTRACT: Relying upon the fact that the density functional computation of the
global hardness of the atoms of the elements are still at large and there is some
mathematical in congruency between the theory and operational formula of finite
difference approximation, we have suggested a radial-dependent ansatz for evaluating
global hardness of atoms as: ␩ ⫽ a共7.2/r兲 ⫹ b (in eV), where, “a” and “b” are the
constants and r is the absolute radius of atoms in angstrom unit. The ansatz is invoked
to evaluate the global hardness of atoms of 103 element of the periodic table. The
evaluated new set of global hardness is found to satisfy the sine qua non of a
reasonable scale of hardness by exhibiting perfect periodicity of periods and groups and
correlating the gross physicochemical properties of elements. The inertness of Hg and
extreme reactivity Cs atoms are nicely correlated. The chemical reactivity and its
variation in small steps in the series of lanthanide elements are also nicely reproduced.
The results of the present semiempirical calculation also have strong correlation with
the result of some sophisticated DFT calculation for a set of atoms. © 2009 Wiley
Periodicals, Inc. Int J Quantum Chem 109: 000 – 000, 2009

Key words: density functional descriptor; global hardness; maximum hardness

principle; periodicity of global hardness of atoms

pointed out that the “Hard” and “Soft” behavior of

Introduction various atoms, molecules, and ions can be con-
ceived during acid– base chemical interaction. Soon

T he chemical hardness is one of the oldest con-

cepts of chemistry. The notion of hardness
was first introduced by Mulliken [1] when he
Correspondence to: D. C. Ghosh; e-mail: dcghosh1@rediffmail.
com
after Mulliken’s classification, the terms hardness
and softness were in the glossary of conceptual
chemistry and implicitly signified the deformability
of atoms, molecules, and ions under small pertur-
bation. Thereafter, Pearson [2] and Klopman [3]
tried to systematize and rationalize this intrinsic

International Journal of Quantum Chemistry, Vol 109, 000 – 000 (2009)

© 2009 Wiley Periodicals, Inc.

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GHOSH AND ISLAM
property of atoms and molecules. Pearson [2] clas-
sified molecules, atoms, and ions in three classes,
hard, soft, and borderline— known as the HSAB
principle. But the classification was qualitative and
its basis was empirical. It was very difficult to as-
certain the relative hardness of the molecules and
atoms in terms of Pearson’s classification.
Klopmann [3], in an attempt to theorize HSAB
principle, had drawn link to Hard-Soft behavior
with the HOMO-LUMO gap of the frontier orbital
theory. The scientific world had to wait till the
seminal work of Parr and coworkers who, using the
Density Functional Theory (DFT) [4], as basis,
transformed the qualitative HSAB principle into a
sound quantum mechanical theory [5]. Parr et al. [6]
showed that the slope, 关⭸E共␳兲/⭸N兴v, of the energy
E(␳) vs. the number of electrons (N) curve at a
constant external potential(v), is the chemical po-
tential, ␮, and this property, like thermodynamic
chemical potential [7] measures the escaping ten-
dency of electrons in the species,
␮⫽ 冋 册
⭸E共 ␳ 兲
⭸N
V (1)
They [6] identified the chemical potential defined in
Eq. (1) with electronegativity, ␹ with chemical po-
tential as
␹⫽ ⫺␮
Parr and Pearson [8] established that the curvature
of E vs. N curve, i.e., 关⭸2E共␳兲/⭸N2兴 is the hardness, ␩.
␩⫽ 冋
1 ⭸ 2 E共 ␳ 兲
2 ⭸N 2 册 冋 册
v⫽
1 ⭸␮
2 ⭸N
v (3)
Since the seminal work of Parr and Pearson [8] in
1983, the hardness concept is an active field of
research. The hardness is a fundamental chemical
and physical descriptor of atoms and molecules.
The extensive theoretical search of the nature of
hardness has added (i) maximum hardness princi-
ple (MHP) [9] and (ii) minimum polarizability prin-
ciple (MPP) [10] to the list of fundamental laws of
nature. Currently, the density functional ramifica-
tion of hardness concept has sublimated the con-
ceptual structural chemistry in elucidating and cor-
relating mechanistic aspects, viz., regioselectivity,
catalysis, aromaticity, molecular inversion, in-
tramolecualr rotation, and isomerization reaction
[11–19]. In case of atoms, it has been proved that
2 INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
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hardness is a fundamental periodic property [20].
Parr and Zhou [21] have tried to unify absolute
hardness with the peculiar stability of magic num-
ber nuclei, stability of closed shell inert gas atoms,
and metallic clusters with magic atomic numbers.
Evaluation of Hardness
At the outset, we may point out that the hard-
ness and softness are conceptualized entities and
are not physical observables. It, therefore, tran-
spires that there cannot be any experimental value
of such quantities as such and also, according to the
rules of quantum mechanics, such hardness and
softness parameters cannot have any quantum me-
chanical operators. Thus, the possibility of quantum
mechanical evaluation of hardness and softness pa-
rameters is ruled out.
Approximate Evaluation of Global
Hardness
Although the hardness was rigorously defined in
terms of density functional theory, and Parr laid
down the theoretical formula of computing hard-
ness in Eq. (3), its theoretical evaluation was not
straightforward. Parr and Pearson [8], however,
(2) suggested an approximate and operational formula
for evaluating hardness invoking calculus of finite
difference.
␩⫽ 冋 册
1 ⭸ 2 E共 ␳ 兲
V⫽
1 ⭸␮
冋 册
V⫽
共I ⫺ A兲
(4)
2 ⭸N 2 2 ⭸N 2
where I ⫽ ionization potential, A ⫽ electron affin-
ity.
Pearson [22] further identified, invoking Koop-
mans theorem, that
I ⫽ ⫺ ␧ HOMO and A ⫽ ⫺ ␧LUMO (5)
Therefore, the hardness, originating with DFT, is
connected with SCF theory, and in terms of SCF
theory, the formula of computing hardness is
共␧ HOMO ⫺ ␧LUMO兲
␩⫽ ⫺ (6)
2
Thus, to evaluate global hardness one has to know
precisely the correct value of I and A or ␧HOMO or
DOI 10.1002/qua VOL. 109, NO. 10
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SEMIEMPIRICAL EVALUATION OF THE GLOBAL HARDNESS OF THE ATOMS

␧LUMO. Pearson [23] evaluated the global hardness q2

of only 63 atoms using experimental A and I. The E共N兲 ⫽ 共In CGS Unit兲 (7)
2r
search for the more accurate values of global hard-
ness has been centered on the scientific effort to q2
develop methods that can calculate very accurate E共N兲 ⫽ 共In SI Unit兲 (8)
共4 ␲ ␧ 0 兲2r
values of I and A. A good number of calculations
are reported [24 –32]. But, so far, there is no report
In Eq. (7), E(N) is in ergs, q is in electrostatic unit
of evaluation of hardness of all the elements of and r is in cm. Now, for an atom, the change in
periodic table. energy associated with the increase of q, on removal
Since rigorous theoretical calculation of hardness of an electron (of charge e), would be the ionization
using Eq. (3) is not easy, numerical method is the energy, I. Similarly, the energy evolved on addition
only route of evaluating global hardness according of an electron with q would be the electron affinity,
to the Eq. (3). Sen and Vinayagam [33] evaluated A. Hence,
the density functional hardness of 12 elements only
and the true density functional global hardness of 共q ⫹ e兲 2 q 2
the majority of atoms are still at large. Moreover, I ⫽ E共N ⫹ 1兲 ⫺ E共N兲 ⫽ ⫺ (9)
2r 2r
Reed [34] has pointed out that there is inherent
mathematical inconsistency in evaluating global and,
hardness by finite difference approximation
method. He has opined further that the operational q 2 共q ⫺ e兲 2
definition contained in Eq. (4) does not just follow A ⫽ E共N兲 ⫺ E共N ⫺ 1兲 ⫽ ⫺ (10)
2r 2r
from the finite difference approximation. So, there
is ample scope of venturing for semiempirical
Since ␩ ⫽ 1/ 2共I ⫺ A兲,
methods of evaluating global hardness of atoms.

␩⫽
2 冋
1 共q ⫹ e兲 2 q 2 q 2 共q ⫺ e兲 2
2r
⫺ ⫺ ⫹
2r 2r 2r 册 (11)

Present Venture
or,
Now it is well established that the absolute ra-
dius and hardness are related conceptually and e2
␩⫽ (12)
through periodic table. Ayers [35] suggested that 2r
atomic radius is inversely proportional to hardness
and vice versa. Geerlings et al. [36] opined that the where, e is the electronic charge in e.s.u.
radius-hardness relationship needs a throw study, Equation (12) clearly shows that the hardness
as it is one of the easiest ways to distinguish hard- has the dimension of energy.
ness patterns throughout the Periodic Table. In atomic unit the Eq. (12) becomes
Atomic radius is periodic and hardness is also pe-
riodic. Komorowski [26] derived an expression for 1
␩⫽ (13)
computing hardness of atoms as ␩ ⫽ 共4␲␧0r兲⫺1. We 2r
found other suggestions [20, 23] where it is stated
that the radius and global hardness are both peri- Now, as the operational formula of evaluating ␩
odic and are related to each other through periodic ⫽ 1/ 2共I ⫺ A兲, is approximate one, we venture to
table. Ghosh and Biswas [20], following Feynman et suggest that the hardness ␩ is not exactly equal to
al. [37], derived the expression for computing 1/2r but, in all probability, it is proportional to 1/2r
global hardness of atoms relying upon the opera- and we suggest a linear relationship between ␩ and
tional and approximate formula of Parr and Pear- 1/2r as,
son. We derive the necessary formula for comput-
ing hardness of atom in terms of its absolute radius 1
␩⬀ (14)
as under: 2r
Classically, the energy E(N) of charging a con-
ducting sphere of radius r with charge q is given by or

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GHOSH AND ISLAM

TABLE I ______________________________________

10 Ne 10.2303

103 Lr 5.4607
71 Lu 4.4766
2 He 12.5449

18 Ar 6.4366

36 Kr6.3418
54Xe6.0009
86Rn2.8899
TABLE II _______________________________________________________________________________________________________________________________
AQ: t1 Computed a and b values.

Period a b

17 Cl 5.8662

35Br5.9111
53 I5.5839
85At2.6528
9 F 9.1065

102 No 5.3926
70 Yb 4.2395
17
First 0.6421 ⫺2.3061
Second 0.50752 0.13044

16 S 5.2960

34Sc5.4795
52 Te5.1670
84Po2.4158
Third 0.580433 0.513833

8 O 7.9854
16
Fourth 0.667738 0.867338

101 Md 5.0100
69 Tm 4.0026
Fifth 0.754255 0.709427
Sixth 0.47296 0.1196

15 P 4.7258

33As5.0662
51Sb4.7501
83 Bi2.4158
7 N 6.6824
Seventh 0.61388 ⫺0.00546

15

100 Fm 4.8051
68 Er 3.7655
14 Si 4.1551

32Ge4.6166
50Sn4.3332
82Pb1.9435
6 C 5.7410
14
1
␩⫽a ⫹b (15)

13 Al 3.5849

67 Ho 3.5283
2r

99 Es 4.5116
81 Tl1.7043
31Ga4.1855
49 In3.9164
5 B 4.6190
13
Periodic chart of the computed hardness values (approximated to 4th decimal place) of 103 elements.
where a and b are constants.

30 Zn3.7542
48Cd3.4994
80Hg6.6103
The Eq. (15) can be rewritten as

66 Dy 3.2912
98 Cf 4.2181
12
␩ ⫽ a共7.2/r兲 ⫹ b共in eV兲 (16)

29Cu3.6544
47Ag3.4032
79Au6.3741
11
Atomic Number

97 Bk 3.9244
65 Tb 3.0540
Hardness(eV)
where r is the absolute radius of atoms in angstrom

symbol of
element
unit.

28 Ni3.5550
46Pd3.3069
78 Pt6.3741
The constants “a” and “b” are determined for

10
each period separately by the method of least

96 Cm 3.4050
64 Gd 2.8170
square fitting. In determining “a” and “b” we have

27Co3.4556
45Rh3.2107
77 Ir5.900
plotted the global hardness of Pearson [23] against

9
7.2/r where r is taken from the absolute radii values

95 Am 3.4169
63 Eu 2.5798
published by Ghosh et al. [38]. It is pertinent to

26 Fe3.3559
44Ru3.1146
76Os5.6619
mention that Ghosh and coworkers [20, 38] have
8

evaluated the absolute radii of atoms of 103 ele-

6.6103
80 Hg
Legend

25Mn3.2564
43 Tc3.0184
ments of periodic table assuming that the most 75 Re5.4256

62 Sm 2.3427
94 Pu 3.0436
7

probable radii of the outer most orbital of the atom

is the atomic radius.
24 Cr3.1567
42Mo2.9221
74 W5.1879
6

61 Pm 2.1056
93 Np 2.5241

Results and Discussion

23 V3.0573
41Nb2.8260
73 Ta4.9508
5

The least square fitted “a” and “b” are presented

60 Nd 1.8986
92 U 2.2305

T1 in Table I. Now using the hardness ansatz, Eq. (16),

22 Ti2.9578
40Zr2.7297
72Hf4.7065

we have evaluated the global hardness values of the

4

atoms of 103 elements of the periodic table using

the least square fitted “a” and “b” in Table I and the
91 Pa 1.9368
59 Pr 1.6315
21Sc2.8582
39 Y2.6335

absolute radii of all the 103 atoms published by

3

57–71
89–103

Ghosh et al. [38]. The global hardness data evalu-

T2 ated through the Eq. (16) are presented in Table II.
58 Ce 1.3943
90 Th 1.4175
12 Mg 3.0146

To explore whether the evaluated data exhibit pe-

4 Be 3.4968

20Ca2.7587
38 Sr2.5374
56Ba0.9201
88Ra1.2819

riodicity, we have plotted global hardness as a

2

F1 function of atomic number in Figure 1.

The strength of any model is its ability to explain
37 Rb 2.1204
11 Na 2.4441

55 Cs 0.6829

89 Ac 1.3497
57 La 1.1571
87 Fr 0.9882
3 Li 2.3746
1 H 6.4299

19 K 2.3273

experimental observations. But the atomic hardness

is neither experimentally observable quantity nor it

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SEMIEMPIRICAL EVALUATION OF THE GLOBAL HARDNESS OF THE ATOMS

elements evident in the various finite differ-

C close agreement with a sophisticated DFT cal-
O culation. It is further revealed that the se-
L quence of hardness data of the 12 elements in
O present work and that of Sen and Vinayagam
R [33] follows the same periodic trend.
FIGURE 1. Plot of computed hardness of atoms of
103 element of the periodic table as a function of
atomic number.
can be evaluated quantum mechanically. We, there-
fore, in absence of any benchmark for absolute
hardness data, rely upon our experience of hard-
ness behavior goaded by periodic law, and a com-
parison with various sets of available hardness data
evaluated by different workers as a validity test.
We have presented the present evaluated data
along with those published by Pearson [23], Putz
T3 [31], Robles and Bartolotti [24] in Table III. To ex-
amine the nature of variation of such different sets
of data vis-à-vis the result of present venture, we
have plotted the respective sets of data in Figures
F2-4 2– 4. We have presented the result of DFT calcula-
tion of Sen and Vinayagam [33] and the corre-
T4 sponding data of present calculation in Table IV
F5 and plotted in Figure 5.
From Figure 1 and Table II, it is evident that
computed hardness values of the atoms of 103 ele-
ments exhibit perfect periodicity of periods and
groups. Each period begins with the hardness of a
representative element and ends with a noble gas
atom. The hardness of the inert gas atoms occur at
the top of the curve. We note the following partic-
ular behavior of the computed hardness:
1. The hardness data of N, O, and F and also P,
S, Cl follow the sequence N (6.862) ⬍ O
(7.9854) ⬍ F (9.106), and P (4.726) ⬍ S
(5.296) ⬍ Cl (5.866). Thus, our results are sim-
ilar to the results of Sen and Vinayagam [33].
It is further observed that the result of present
calculation is free from the anomalous pattern
of variation of the hardness values of these
ence approximation calculations [23, 24].
2. It transpires from a comparative study of the
numerical values of the hardness data in Ta-
ble IV that the results of present work have
close agreement with the results of Sen and
Vinayagam [33]. From Figure 5 it is more
transparent that at least for 12 cases, results of
the present semiempirical calculation have
3. It is the rule of nature that high hardness
means less deformability under small pertur-
bation. It is also well known that the lan-
thanide elements are soft and easily deform-
able. It is well known that size of atoms of
f-block elements undergo a steady but slow
contraction and the effect is well reproduced
in the radii of such elements. Pearson [23],
relying upon the spatial behavior of f orbital,
predicted that the hardness of the lanthanide
elements should be small. It is distinct from
Table II that the magnitude of hardness of all
the lanthanide elements is small. Figure 1 re-
veals that the hardness values of lanthanide
elements are close to each other and increases
slowly with increasing atomic number.
4. It is distinct from Table II and Figure 1 that the
global hardness values of the inert gas ele-
ments are highest in each period.
5. The global hardness of Cs is significantly
small compared to those of other elements.
The strong chemical reactivity of the element
Cs is well documented.
6. The chemical inertness of Hg and its state of
aggregation is attributed to its small size and
least deformability under small perturbation.
Table II and Figure 1 reveal that the hardness
value of Hg atom is quite high placing it in the
group of inert gas elements. Thus, the present work
can well correlate the significant and characteristic
properties of elements in terms of its computed
global hardness values.
7. A close examination of Table III and Figures
2– 4 reveals that
i. The nature of variation of the hardness of

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GHOSH AND ISLAM

TABLE III ____________________________________ TABLE III ____________________________________

Comparative study of hardness (in eV) of present Continued
calculation vis-à-vis that of Pearson, Putz, and
Robles and Bartolotti (RB). ␩ (Present ␩ ␩
Atom calculation) (Pearson) ␩ (Putz) (RB)
␩ (Present ␩ ␩
Atom calculation) (Pearson) ␩ (Putz) (RB) I 5.583887102 3.69 1.62 3.81
Xe 6.00089733 1.92 8.23
H 6.429954422 6.43 6.45 6.83 Cs 0.682915024 1.71 1.98
He 12.54491189 25.79 16.88 Ba 0.920094684 2.9 2.16
Li 2.374586656 2.39 0.65 3.06 La 1.157088786 2.6 2.46
Be 3.496763353 4.5 1.69 5.16 Ce 1.3942757 1.8
B 4.619008972 4.01 3.46 4.39 Pr 1.631473173 1.11
C 5.740978922 5 6.21 5.49 Nd 1.868438998 0.7
N 6.862466529 7.23 9.59 8.59 Pm 2.105657793 0.33
O 7.985435701 6.08 13.27 6.42 Sm 2.342664642 0.02
F 9.106475372 7.01 16.16 7.52 Eu 2.579814982 2.42
Ne 10.2303405 17.87 15.45 Gd 2.817026423 -1.02
Na 2.44414136 2.3 0.66 2.91
Tb 3.054036533 1.36
Mg 3.014651383 3.9 0.93 4.63
Dy 3.291169231 1.06
Al 3.584907074 2.77 1.42 2.94
Ho 3.528297161 0.78
Si 4.1551309 3.38 2.1 3.61
P 4.725803974 4.88 2.92 5.42 Er 3.765524929 0.54
S 5.295979241 4.14 3.82 4.28 Tm 4.002554703 0.32
Cl 5.866186484 4.68 5.01 4.91 Yb 4.239478341 3.27
Ar 6.436618714 6.16 10.69 Lu 4.476583021 3.64
K 2.327317836 1.92 0.18 2.35 Hf 4.706522449 3 3.94
Ca 2.758723814 4 0.25 3.07 Ta 4.950846694 3.79 1.75
Sc 2.858192114 3.2 0.31 2.52 W 5.187931172 3.58 1.23
Ti 2.957830043 3.37 0.38 2.03 Re 5.425607621 3.87 2.13
V 3.057341006 3.1 0.45 Os 5.661914431 3.8 1.72
Cr 3.156725429 3.06 0.54 4.06 Ir 5.90004292 3.8 1.27
Mn 3.256382723 3.72 0.64 2.88 Pt 6.136714532 3.5 3.5
Fe 3.355931405 3.81 0.75 2.53 Au 6.374129977 3.46 3.44
Co 3.455609117 3.6 0.88 3.53 Hg 6.610265613 5.54 5.29
Ni 3.555013313 3.25 1.02 4.08 Tl 1.704348581 2.9 2.69
Cu 3.654418348 3.25 1.21 Pb 1.941352612 3.53 3.02
Zn 3.754160145 4.94 1.39 6.01 Bi 2.17849151 3.74 4.14
Ga 4.185519793 2.9 1.59 3.03 Po 2.415812106 3.28
Ge 4.616627246 3.4 1.94 3.52 At 2.652778084 3.57
As 5.066214507 4.5 2.35 5.04
Rn 2.889955457 7.69
Se 5.479496097 3.87 2.87 3.95
Fr 0.988252988
Br 5.911099645 4.22 3.39 4.4
Ra 1.281949997
Kr 6.341846768 2.98 9.45
Rb 2.120458257 1.85 0.08 2.21 Ac 1.349725038
Sr 2.537370048 3.7 0.11 3.08 Th 1.417525738
Y 2.633546898 3.19 0.14 3.67 Pa 1.936856752
Zr 2.729752893 3.21 0.17 2.09 U 2.230557605
Nb 2.825973886 3 0.21 3.67 Np 2.524120496
Mo 2.922129604 3.1 0.25 Pu 3.043612848
Tc 3.018370878 0.29 2.05 Am 3.416867526
Ru 3.114598177 3 0.35 Cm 3.404984444
Rh 3.21075628 3.16 0.41 Bk 3.924419968
Pd 3.306947448 3.89 0.47 6.32 Cf 4.218081328
Ag 3.403194857 3.14 0.55 3.5 Es 4.511592632
Cd 3.499376139 4.66 0.63 5.35 Fm 4.805092895
In 3.916369246 2.8 0.73 2.77 Md 5.098981621
Sn 4.333233219 3.05 0.88 3.15 No 5.392605462
Sb 4.750078786 3.8 1.1 4.39 Lr 5.460698793
Te 5.166979327 3.52 1.34 3.47

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SEMIEMPIRICAL EVALUATION OF THE GLOBAL HARDNESS OF THE ATOMS

C C
O O
L L
O O
R R
FIGURE 2. Comparative study of the hardness values FIGURE 4. Comparative study of the hardness values
of the present work vis-à-vis the Pearson’s hardness of the present work vis-à-vis the corresponding hard-
values. ness values of Robles and Bartolotti.

present calculation with atomic number vis-
à-vis the corresponding nature of variation
of Pearson’s hardness [23] is quite compara-
ble. The numerical values of hardness of a
good number of elements in two sets of re-
sults are quite close.
ii. The hardness values of Putz [31] and hard-
ness values of present calculation have the
similar trend of variation as a function of
atomic number and both of them express
periodicity.
iii. It is surprisingly to note that, of the com-
puted values of hardness by Robles and Bar-
tolotti [24], the hardness of at least one ele-
ment (Gd) is negative (⫺1.02) and hardly
there is any periodic behavior in the com-
puted values of such global hardness.
Conclusion
Although the global hardness has been defined
rigorously in terms of density function theory, DFT,
by Parr, its rigorous evaluation is still at large. A
plethora of information has appeared reporting nu-
merical values of hardness computed through the
working formula, approximate and operational,
suggested by Parr and Pearson. Relying upon the
TABLE IV ____________________________________
Comparative study of hardness of present
calculation vis-à-vis DFT calculation.

␩ DFT ␩ Present
Atom (eV) calculation (eV)

Li 2.33 2.375
B 4.07 4.619
C 5 5.741
N 5.91 6.862
O 6.8 7.985
C F 7.66 9.106
O Na 2.23 2.444
L Al 2.69 3.585
O Si 3.33 4.155
R P 3.91 4.726
S 4.45 5.296
FIGURE 3. Comparative study of the hardness values Cl 4.98 5.866
of the present work vis-à-vis hardness values of Putz.

VOL. 109, NO. 10 DOI 10.1002/qua INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 7

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 tapraid5/zqz-qua/zqz-qua/zqz01009/zqz3504d09a gockleyj S⫽9 3/17/09 12:35 Art: 2009-0082.R2 Input-yyy(v)

GHOSH AND ISLAM

7. Gyftpoulous, E. P.; Hatsopoulos, G. N. Proc Natl Acad Sci

C 14. Pearson, R. G.; Palke, W. E. J Phys Chem 1992, 96, 3283.
O 15. Pal, S.; Vaval, N.; Roy, R. J Phys Chem 1993, 97, 4404.
L 16. Chattaraj, P. K.; Liu, G. H.; Parr, R. G. Chem Phys Lett 1995,
O 237, 171.
R
FIGURE 5. Comparative study of the hardness values
of the present work vis-à-vis the DFT calculated hard-
ness value of Sen and Vinayagam.
general relationship between global hardness of at-
oms and the absolute radius, we have suggested a
radial-dependent ansatz of computing the global
hardness of atoms and have evaluated the global
hardness of the atoms of 103 elements of the peri-
odic table. The express periodic behavior and cor-
relation of the most important physicochemical
properties of elements suggest that the present
semiempirical approach is a meaningful venture of
evaluating global hardness of atoms.
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