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
DULAL C. GHOSH, NAZMUL ISLAM
Department of Chemistry, University of Kalyani, Kalyani 741235, India
Received 28 January 2009; accepted 18 February 2009
Published online 17 July 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 nite
difference approximation, we have suggested a radial-dependent ansatz for evaluating
global hardness of atoms as: a7.2/r 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 110: 1206 1213, 2010

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

principle; periodicity of global hardness of atoms

Introduction

he chemical hardness is one of the oldest concepts of chemistry. The notion of hardness
was rst introduced by Mulliken [1] when he

Correspondence to: D. C. Ghosh; e-mail: dcghosh1@rediffmail.

com

pointed out that the Hard and Soft behavior of

various atoms, molecules, and ions can be conceived during acid base chemical interaction. Soon
after Mullikens classication, the terms hardness
and softness were in the glossary of conceptual
chemistry and implicitly signied the deformability
of atoms, molecules, and ions under small perturbation. Thereafter, Pearson [2] and Klopman [3]
tried to systematize and rationalize this intrinsic

International Journal of Quantum Chemistry, Vol 110, 1206 1213 (2010)

2009 Wiley Periodicals, Inc.

SEMIEMPIRICAL EVALUATION OF THE GLOBAL HARDNESS OF THE ATOMS

property of atoms and molecules. Pearson [2] classied molecules, atoms, and ions in three classes,
hard, soft, and borderline known as the HSAB
principle. But the classication was qualitative and
its basis was empirical. It was very difcult to ascertain the relative hardness of the molecules and
atoms in terms of Pearsons classication.
Klopmann [3], in an attempt to theorize HSAB
principle, had drawn link to Hard-Soft behavior
with the HOMOLUMO gap of the frontier orbital
theory. The scientic 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, E/Nv, of the energy
E() vs. the number of electrons (N) curve at a
constant external potential(v), is the chemical potential, , and this property, like thermodynamic
chemical potential [7] measures the escaping tendency of electrons in the species,

v
N

(1)

They [6] identied the chemical potential dened in

Eq. (1) with electronegativity, with chemical potential as

(2)

Parr and Pearson [8] established that the curvature

of E vs. N curve, i.e., 2E/N2 is the hardness, .

1 2 E
1

v
v
2
2 N
2 N

DOI 10.1002/qua

Evaluation of Hardness
At the outset, we may point out that the hardness and softness are conceptualized entities and
are not physical observables. It, therefore, transpires 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 mechanical operators. Thus, the possibility of quantum
mechanical evaluation of hardness and softness parameters is ruled out.

Approximate Evaluation of Global

Hardness
Although the hardness was rigorously dened in
terms of density functional theory, and Parr laid
down the theoretical formula of computing hardness in Eq. (3), its theoretical evaluation was not
straightforward. Parr and Pearson [8], however,
suggested an approximate and operational formula
for evaluating hardness invoking calculus of nite
difference.

(3)

Since the seminal work of Parr and Pearson [8] in

1983, the hardness concept is an active eld 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 principle (MHP) [9] and (ii) minimum polarizability principle (MPP) [10] to the list of fundamental laws of
nature. Currently, the density functional ramication of hardness concept has sublimated the conceptual structural chemistry in elucidating and correlating mechanistic aspects, viz., regioselectivity,
catalysis, aromaticity, molecular inversion, intramolecualr rotation, and isomerization reaction
[1119]. In case of atoms, it has been proved that

VOL. 110, NO. 6

hardness is a fundamental periodic property [20].

Parr and Zhou [21] have tried to unify absolute
hardness with the peculiar stability of magic number nuclei, stability of closed shell inert gas atoms,
and metallic clusters with magic atomic numbers.

1 2 E
1
I A
v
v
2 N 2
2 N
2

(4)

where I ionization potential, A electron afnity.

Pearson [22] further identied, invoking Koopmans 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

HOMO LUMO
2

(6)

Thus, to evaluate global hardness one has to know

precisely the correct value of I and A or HOMO or

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 1207

GHOSH AND ISLAM

LUMO. Pearson [23] evaluated the global hardness
of only 63 atoms using experimental A and I. The
search for the more accurate values of global hardness has been centered on the scientic effort to
develop methods that can calculate very accurate
values of I and A. A good number of calculations
are reported [24 32]. But, so far, there is no report
of evaluation of hardness of all the elements of
periodic table.
Since rigorous theoretical calculation of hardness
using Eq. (3) is not easy, numerical method is the
only route of evaluating global hardness according
to the Eq. (3). Sen and Vinayagam [33] evaluated
the density functional hardness of 12 elements only
and the true density functional global hardness of
the majority of atoms are still at large. Moreover,
Reed [34] has pointed out that there is inherent
mathematical inconsistency in evaluating global
hardness by nite difference approximation
method. He has opined further that the operational
denition contained in Eq. (4) does not just follow
from the nite difference approximation. So, there
is ample scope of venturing for semiempirical
methods of evaluating global hardness of atoms.

q2
In CGS Unit
2r

(7)

q2
In SI Unit
4 0 2r

(8)

EN

EN

In Eq. (7), E(N) is in ergs, q is in electrostatic unit

and r is in cm. Now, for an atom, the change in
energy associated with the increase of q, on removal
of an electron (of charge e), would be the ionization
energy, I. Similarly, the energy evolved on addition
of an electron with q would be the electron afnity,
A. Hence,
I EN 1 EN

q e 2 q 2

2r
2r

(9)

A EN EN 1

q 2 q e 2

2r
2r

(10)

(11)

and,

Since 1/2I A,

1 q e 2 q 2 q 2 q e 2

2
2r
2r 2r
2r

Present Venture
or,
Now it is well established that the absolute radius and hardness are related conceptually and
through periodic table. Ayers [35] suggested that
atomic radius is inversely proportional to hardness
and vice versa. Geerlings et al. [36] opined that the
radius-hardness relationship needs a throw study,
as it is one of the easiest ways to distinguish hardness patterns throughout the Periodic Table.
Atomic radius is periodic and hardness is also periodic. Komorowski [26] derived an expression for
computing hardness of atoms as 40r1. We
found other suggestions [20, 23] where it is stated
that the radius and global hardness are both periodic and are related to each other through periodic
table. Ghosh and Biswas [20], following Feynman et
al. [37], derived the expression for computing
global hardness of atoms relying upon the operational and approximate formula of Parr and Pearson. We derive the necessary formula for computing hardness of atom in terms of its absolute radius
as under:
Classically, the energy E(N) of charging a conducting sphere of radius r with charge q is given by

e2
2r

(12)

where, e is the electronic charge in e.s.u.

Equation (12) clearly shows that the hardness
has the dimension of energy.
In atomic unit the Eq. (12) becomes

1
2r

(13)

Now, as the operational formula of evaluating

1/2I A, is approximate one, we venture to
suggest that the hardness is not exactly equal to
1/2r but, in all probability, it is proportional to 1/2r
and we suggest a linear relationship between and
1/2r as,

1
2r

(14)

or

1208 INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

DOI 10.1002/qua

VOL. 110, NO. 6

SEMIEMPIRICAL EVALUATION OF THE GLOBAL HARDNESS OF THE ATOMS

TABLE I ______________________________________
Computed a and b values.
Period
First
Second
Third
Fourth
Fifth
Sixth
Seventh

0.6421
0.50752
0.580433
0.667738
0.754255
0.47296
0.61388

2.3061
0.13044
0.513833
0.867338
0.709427
0.1196
0.00546

1
b
2r

(15)

where a and b are constants.

The Eq. (15) can be rewritten as

a7.2/r bin eV

(16)

where r is the absolute radius of atoms in angstrom

unit.
The constants a and b are determined for
each period separately by the method of least
square tting. In determining a and b we have
plotted the global hardness of Pearson [23] against
7.2/r where r is taken from the absolute radii values
published by Ghosh et al. [38]. It is pertinent to
mention that Ghosh and coworkers [20, 38] have
evaluated the absolute radii of atoms of 103 elements of periodic table assuming that the most
probable radii of the outer most orbital of the atom
is the atomic radius.

Results and Discussion

The least square tted a and b are presented
in Table I. Now using the hardness ansatz, Eq. (16),
we have evaluated the global hardness values of the
atoms of 103 elements of the periodic table using
the least square tted a and b in Table I and the
absolute radii of all the 103 atoms published by
Ghosh et al. [38]. The global hardness data evaluated through the Eq. (16) are presented in Table II.
To explore whether the evaluated data exhibit periodicity, we have plotted global hardness as a
function of atomic number in Figure 1.
The strength of any model is its ability to explain
experimental observations. But the atomic hardness
is neither experimentally observable quantity nor it

VOL. 110, NO. 6

DOI 10.1002/qua

can be evaluated quantum mechanically. We, therefore, in absence of any benchmark for absolute
hardness data, rely upon our experience of hardness behavior goaded by periodic law, and a comparison 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
[31], Robles and Bartolotti [24] in Table III. To examine the nature of variation of such different sets
of data vis-a`-vis the result of present venture, we
have plotted the respective sets of data in Figures
2 4. We have presented the result of DFT calculation of Sen and Vinayagam [33] and the corresponding data of present calculation in Table IV
and plotted in Figure 5.
From Figure 1 and Table II, it is evident that
computed hardness values of the atoms of 103 elements 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 particular 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 similar 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
elements evident in the various nite difference approximation calculations [23, 24].
2. It transpires from a comparative study of the
numerical values of the hardness data in Table 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
close agreement with a sophisticated DFT calculation. It is further revealed that the sequence of hardness data of the 12 elements in
present work and that of Sen and Vinayagam
[33] follows the same periodic trend.
3. It is the rule of nature that high hardness
means less deformability under small perturbation. It is also well known that the lanthanide elements are soft and easily deformable. It is well known that size of atoms of

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 1209

GHOSH AND ISLAM

TABLE II _____________________________________________________________________________________________
Periodic chart of the computed hardness values (approximated to 4th decimal place) of 103 elements.

FIGURE 1. Plot of computed hardness of atoms of

103 element of the periodic table as a function of
atomic number.

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 reveals 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 elements are highest in each period.
5. The global hardness of Cs is signicantly
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

1210 INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

DOI 10.1002/qua

VOL. 110, NO. 6

SEMIEMPIRICAL EVALUATION OF THE GLOBAL HARDNESS OF THE ATOMS

TABLE III ____________________________________________________________________________________________
Comparative study of hardness (in eV) of present calculation vis-a`-vis that of Pearson, Putz, and Robles and
Bartolotti (RB).
Atom
H
He
Li
Be
B
C
N
O
F
Ne
Na
Mg
Al
Si
P
S
Cl
Ar
K
Ca
Sc
Ti
V
Cr
Mn
Fe
Co
Ni
Cu
Zn
Ga
Ge
As
Se
Br
Kr
Rb
Sr
Y
Zr
Nb
Mo
Tc
Ru
Rh
Pd
Ag
Cd
In
Sn
Sb
Te
I

(Present
calculation)

(Pearson) (Putz)

6.429954422
12.54491189
2.374586656
3.496763353
4.619008972
5.740978922
6.862466529
7.985435701
9.106475372
10.2303405
2.44414136
3.014651383
3.584907074
4.1551309
4.725803974
5.295979241
5.866186484
6.436618714
2.327317836
2.758723814
2.858192114
2.957830043
3.057341006
3.156725429
3.256382723
3.355931405
3.455609117
3.555013313
3.654418348
3.754160145
4.185519793
4.616627246
5.066214507
5.479496097
5.911099645
6.341846768
2.120458257
2.537370048
2.633546898
2.729752893
2.825973886
2.922129604
3.018370878
3.114598177
3.21075628
3.306947448
3.403194857
3.499376139
3.916369246
4.333233219
4.750078786
5.166979327
5.583887102

VOL. 110, NO. 6

6.43
2.39
4.5
4.01
5
7.23
6.08
7.01
2.3
3.9
2.77
3.38
4.88
4.14
4.68
1.92
4
3.2
3.37
3.1
3.06
3.72
3.81
3.6
3.25
3.25
4.94
2.9
3.4
4.5
3.87
4.22
1.85
3.7
3.19
3.21
3
3.1
3
3.16
3.89
3.14
4.66
2.8
3.05
3.8
3.52
3.69

6.45
25.79
0.65
1.69
3.46
6.21
9.59
13.27
16.16
17.87
0.66
0.93
1.42
2.1
2.92
3.82
5.01
6.16
0.18
0.25
0.31
0.38
0.45
0.54
0.64
0.75
0.88
1.02
1.21
1.39
1.59
1.94
2.35
2.87
3.39
2.98
0.08
0.11
0.14
0.17
0.21
0.25
0.29
0.35
0.41
0.47
0.55
0.63
0.73
0.88
1.1
1.34
1.62

DOI 10.1002/qua

(RB)
6.83
16.88
3.06
5.16
4.39
5.49
8.59
6.42
7.52
15.45
2.91
4.63
2.94
3.61
5.42
4.28
4.91
10.69
2.35
3.07
2.52
2.03
4.06
2.88
2.53
3.53
4.08
6.01
3.03
3.52
5.04
3.95
4.4
9.45
2.21
3.08
3.67
2.09
3.67
2.05

6.32
3.5
5.35
2.77
3.15
4.39
3.47
3.81

Atom
Xe
Cs
Ba
La
Ce
Pr
Nd
Pm
Sm
Eu
Gd
Tb
Dy
Ho
Er
Tm
Yb
Lu
Hf
Ta
W
Re
Os
Ir
Pt
Au
Hg
Tl
Pb
Bi
Po
At
Rn
Fr
Ra
Ac
Th
Pa
U
Np
Pu
Am
Cm
Bk
Cf
Es
Fm
Md
No
Lr

(Present
calculation)
6.00089733
0.682915024
0.920094684
1.157088786
1.3942757
1.631473173
1.868438998
2.105657793
2.342664642
2.579814982
2.817026423
3.054036533
3.291169231
3.528297161
3.765524929
4.002554703
4.239478341
4.476583021
4.706522449
4.950846694
5.187931172
5.425607621
5.661914431
5.90004292
6.136714532
6.374129977
6.610265613
1.704348581
1.941352612
2.17849151
2.415812106
2.652778084
2.889955457
0.988252988
1.281949997
1.349725038
1.417525738
1.936856752
2.230557605
2.524120496
3.043612848
3.416867526
3.404984444
3.924419968
4.218081328
4.511592632
4.805092895
5.098981621
5.392605462
5.460698793

(Pearson) (Putz)
1.92
1.71
2.9
2.6

3
3.79
3.58
3.87
3.8
3.8
3.5
3.46
5.54
2.9
3.53
3.74

(RB)
8.23
1.98
2.16
2.46
1.8
1.11
0.7
0.33
0.02
2.42
-1.02
1.36
1.06
0.78
0.54
0.32
3.27
3.64
3.94
1.75
1.23
2.13
1.72
1.27
3.5
3.44
5.29
2.69
3.02
4.14
3.28
3.57
7.69

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 1211

GHOSH AND ISLAM

FIGURE 2. Comparative study of the hardness values

of the present work vis-a`-vis the Pearsons hardness
values.

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 signicant 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
present calculation with atomic number visa`-vis the corresponding nature of variation

FIGURE 3. Comparative study of the hardness values

of the present work vis-a`-vis hardness values of Putz.

FIGURE 4. Comparative study of the hardness values

of the present work vis-a`-vis the corresponding hardness values of Robles and Bartolotti.

of Pearsons hardness [23] is quite comparable. The numerical values of hardness of a

good number of elements in two sets of results are quite close.
ii. The hardness values of Putz [31] and hardness 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 computed values of hardness by Robles and Bartolotti [24], the hardness of at least one element (Gd) is negative (1.02) and hardly

FIGURE 5. Comparative study of the hardness values

of the present work vis-a`-vis the DFT calculated hardness value of Sen and Vinayagam.

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SEMIEMPIRICAL EVALUATION OF THE GLOBAL HARDNESS OF THE ATOMS

TABLE IV ____________________________________
Comparative study of hardness of present
calculation vis-a`-vis DFT calculation.
Atom
Li
B
C
N
O
F
Na
Al
Si
P
S
Cl

3. (a) Klopman, G. J Am Chem Soc 1964, 86, 1463; (b) Klopman,

G. 1968, 90, 223.
4. Hohenberg, P.; Kohn, H. Phys Rev 1964, 136, 864.

DFT
(eV)

Present
calculation (eV)

2.33
4.07
5
5.91
6.8
7.66
2.23
2.69
3.33
3.91
4.45
4.98

2.375
4.619
5.741
6.862
7.985
9.106
2.444
3.585
4.155
4.726
5.296
5.866

5. Parr, R. G.; Yang, W. Density Functional Theory of Atoms

and Molecules; Oxford University Press: Oxford, 1989.
6. Parr, R. G.; Donnelly, R. A.; Levy, M.; Palke, W. E. J Chem
Phys 1978, 68, 3801.
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1968, 60, 786.
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Acc Chem Res 1993, 26, 250.
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there is any periodic behavior in the computed values of such global hardness.

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80, 1.

Conclusion
Although the global hardness has been dened
rigorously in terms of density function theory, DFT,
by Parr, its rigorous evaluation is still at large. A
plethora of information has appeared reporting numerical values of hardness computed through the
working formula, approximate and operational,
suggested by Parr and Pearson. Relying upon the
general relationship between global hardness of atoms 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 periodic table. The express periodic behavior and correlation of the most important physicochemical
properties of elements suggest that the present
semiempirical approach is a meaningful venture of
evaluating global hardness of atoms.

20. Ghosh, D. C.; Biswas, R. Int J Mol Sci 2002, 3, 87.

21. Zhou, Z.; Parr, R. G. Acc Chem Res 1993, 26, 256.
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25. Gazquez, J. L.; Ortiz, E. J Chem Phys 1984, 81, 2741.
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27. Pedrew, J. P. Phys Rev B 1988, 37, 6175.
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1995, 52, 10737.
30. Sabin, J. R.; Trickey, S. B.; Apell, S. P.; Oddershede, J. Int J
Quantum Chem 2000, 77, 358.
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