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Determination of Some Descriptors of the

Real World Working on the Fundamental
Identity of the Basic Concept and the
Origin of the Electronegativity and the
Global Hardness of Atoms, Part 1:
Evaluation of Internuclear Bond Distance
of Some Heteronuclear Diatomics
AQ2 DULAL C. GHOSH, NAZMUL ISLAM
AQ3 Department of Chemistry, University of Kalyani, Kalyani, West Bengal 741235, India

Received 5 August 2009; accepted 23 October 2009

Published online 00 Month 2009 in Wiley InterScience (www.interscience.wiley.com).
DOI 10.1002/qua.22500

ABSTRACT: In our previous report, we have posited that there is much conceptual
commonality between the two fundamental theoretical descriptors of chemistry and
physics—the electronegativity and the hardness and both the fundamental descriptors
originate from the same source—the electron attracting power of the screened nucleus
upon the valence electrons. We have discovered the surprising result that if one measures
hardness, the electronegativity is simultaneously measured and vice versa. In the present
report, we have calculated the internuclear bond distances of a series of diatomic molecules
invoking the ansatz for computing such bond distances in terms of the electronegativities
(v) of the atoms. We have just substituted the electronegativities (v) by the global hardness
(g) in the well established ansatz for computing bond distances of Ray et al. We have
found that the computed internuclear distances are very close to the experimental bond
distances. This is one validity test of our hypothesis that the electronegativity and global
hardness are two different labels or legends of one and the same fundamental property of
the atoms. V C 2009 Wiley Periodicals, Inc. Int J Quantum Chem 000:000–000, 2009

Key words: electronegativity and hardness; descriptors of the real world; internuclear
distance; commonality between the electronegativity and the hardness; electronegativity
equalization principle

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

com

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

V
C 2009 Wiley Periodicals, Inc.

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GHOSH AND ISLAM
Introduction
I n our previous report [1], we have established
the commonality in conceptual structure, phil-
osophical basis, and operational significance of
the two fundamental theoretical descriptors of
physics and chemistry—the hardness and the
electronegativity. To justify our statement that
‘‘the hardness and the electronegativity are the
one and the same in their basic scientific nature
of origin and development,’’ in our previous
report, we have substituted the set of evaluated
AQ4 hardness [1] of the atoms of 103 elements of the
periodic table as a scale of electronegativity and
found that such set of pseudo electronegativity
data satisfies the sine qua non of a satisfactory
scale of electronegativity [2–5]. Our presumption
is that if one measures hardness, the electronega-
tivity is simultaneously measured and vice versa.
We can cite the density functional definition and
algorithm for the evaluation of the electronegativ-
ity and hardness by Parr et al. [6, 7] to adduce
evidence that supports our presumption. For a
system of N electrons with ground state energy
E[N,v], where v is the external potential acting on
an electron due to the presence of nucleus, the
chemical potential of the electrons l (the negative
of the electronegativity, v).
l ¼ ð@E=@NÞv ¼ v
The absolute hardness is defined as the sensi-
tivity of l for a change in the number of elec-
trons;
g ¼ ð@ 2 E=@N2 Þv ¼ ð@l=@NÞv
The operational and approximate formulae [7]
of these two fundamental descriptors are
v ¼ ðI þ AÞ=2
and
g ¼ ðI  AÞ=2
where I and A are the first ionization potential
and electron affinity of the chemical species.
Although very accurate values of I are avail-
able, values of A are either very small tending to
zero, or in most cases are unknown. It, therefore,
transpires that if we neglect A, like many other,
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from Eqs. (3) and (4), the simplified equations
look like
v ¼ I=2
g ¼ I=2
(5)
(6)
Thus, we see that the effort of quantification of
the hardness and the electronegativity in terms of
density functional theory degenerates to the given
equation declaring equality of v, g, which is our
contention from a different viewpoint.
v¼g (7)
Since we are after to educe evidence that the
basic nature of the electronegativity and the hard-
ness are fundamentally qualitative per se and
operationally the same entity, we may site similar
views expressed by others within the purview of
density functional theory. Pearson [8] suggested
that for donor atoms, the electronegativity can be
taken as a measure of the hardness of the base.
Putz [9] after rigorous research on systematic for-
mulation of electronegativity and hardness,
opined out that the hardness and electronegativity
are proportional to each other.
v/g (8)
Ayers [10] in his effort to evaluate the electro-
negativity and hardness of neutral atoms on the
(1)
basis of the energy expression of March and
White [11], pointed out that the two fundamental
atomic parameters, hardness and electronegativ-
ity, have the similar expression, more precisely,
proportional to each other.
(2) Recently, we have noticed another suggestion
corroborating our view that the electronegativity
and the hardness are two different appearances of
the one and the same fundamental property of
atoms and molecules. Xue and coworkers [12]
(3) hold that ‘‘electronegativity represents the elec-
tron holding power of an atom; the stiffness of
the atoms can thus be defined as electron holding
energy of atoms per unit volume.’’
(4) It is a fact that neither electronegativity nor
hardness is physically observable. Hence, these
two fundamental descriptors are neither experi-
mentally measurable nor quantum mechanically
determinable quantities.
They occur in the domain of the hypothesis.
They exist but never seen. We may refer to the
opinion of Parr et al. [13] who seem to have
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AQ1
connected the reality of the hardness and the elec-
tronegativity with the noumenon of Kantian phi-
losophy. The noumenon is an object knowable by
the mind or intellect, not by the senses. Thus, the
hardness and/or electronegativity is an object of
purely intellectual intuition. We feel it pertinent
to recall the opinion of Ayers [10] that before any
algorithm of computing the hardness and the
electronegativity is developed, the reification of
abstract concept into things of the real world is
necessary.
From the previous discussions, it transpires that
there is no benchmark to perform any validity test
of any scale of measurement of the hardness or the
electronegativity. But some well-known chemico-
physical descriptors of molecules are conceived in
terms of the electronegativity. Such descriptors are
internuclear distance, charge distribution, dipole
moment, atomic polar tensors, bond energy, force
constant, etc. Although both the electronegativity
and the hardness are conceptual constructs and
occur in mind, these descriptors occur in the real
world. We, therefore, feel it necessary and expedi-
ent to perform some validity test to justify our
assumption relating the electronegativity and the
hardness to one unified single principle.
Because these are not the experimental quanti-
ties, some electronegativity or hardness depend-
ent descriptors of the real world should be com-
puted in terms of the hardness and/or the
electronegativity.
It is widely known that such descriptors like
the bond distances, bond energies, bond polar-
ities, dipole moments, and force constants are
computed through ansatz suggested on the basis
of electronegativity equalization principle [14]. In
this report, we have exploited our statement that
g ¼ v to calculate the internuclear bond distance
of a series of diatomic molecules in terms of the
hardness. We have exploited the available ansatz
derived on the basis of electronegativity equaliza-
tion principle [14] by Ray et al. [15].
The diatomic molecules have gained increased
interest [16] over the past years in both experi-
mental and theoretical studies because of their
importance in astrophysical process and many
chemical reactions. Since the internuclear distance
is directly related to the bond dissociation energy,
which has prime importance in astrophysical
studies, we have invoked our assumption that v
¼ g to evaluate the internuclear distances of some
diatomic molecules of diverse physico-chemical
nature.
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ELECTRONEGATIVITY AND THE GLOBAL HARDNESS OF ATOMS
Method of Computation
Now, let us consider the formation of a dia-
tomic molecule AB from its constituent atoms A
and B as follows:
A þ B ! AB (9)
Let the equilibrium bond length, the electrone-
gativity of the molecule AB, and the electronega-
tivities of the corresponding atoms A and B are
rAB, vAB, vA, and vB, respectively. Now let us
imagine that, after the formation of the molecule,
a point charge is located at a distance r1 from A
and r2 from B with r1 þ r2 ¼ rAB.
When atoms approach to form the molecule,
the electron density function over the whole space
undergoes rearrangement. Thus, there is an
interatomic charge transfer and rearrangement in
heteronuclear molecules as a consequence of the
physical process of electronegativity equalization.
Let the electronegativities of the atom A and B in
the molecule AB are vA 0
and vB0 , respectively. The
electronegativity equalization principle of Sander-
son [14] provides:
vAB ¼ v0A ¼ v0B (10)
Now, on the basis of simple bond charge
model [17–19], Ray et al. [15] derived the internu-
clear bond distances of diatomic molecules using
the concept of electronegativity equalization [14]
and the zero order approximation of Pasternak
[20] as follows:
rA ¼ r1 and rB ¼ r2
RAB ¼ ðrA þ rB Þ
1=2 1=2
 fðrA rB ðvA  vB Þ2 g=ðvA rA þ vB rB Þ ð11Þ
where, rA and rB are the covalent radii of the
atom A and B, respectively, vA and vB are the
electronegativities of the atoms A and B, respec-
tively, and rAB is the internuclear bond distance
of the molecule, AB. We may mention that Kim
[21] calculated the internuclear bond distances of
some selected diatomics invoking the ansatz (11).
In our previous report [1], we have concluded
that the electronegativity and the hardness are
conceptually and fundamentally same entity.
Now, in a venture to justify our [1] statement
‘‘The electronegativity and the hardness are two
different appearances of the one and the same
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GHOSH AND ISLAM

TABLE I TABLE III

Computed internuclear distance (RAB) of alkali Computed internuclear distance (RAB) of silver
halide molecules vis-a-vis their spectroscopic halide molecules vis-a-vis their spectroscopic
internuclear distance (RSpect). internuclear distance (RSpect).

Molecule RAB (Å) RSpect (Å) Molecule RAB (Å) RSpect (Å)

LiF 1.763439 1.5638785 AgF 1.809338 1.983203

LiCl 2.206 2.0206913 AgCl 2.228455 2.280819
LiBr 2.348567 2.021491 AgBr 2.374759 2.393138
LiI 2.547066 2.391944 AgI 2.571194 2.544651
NaF 1.971822 1.9259692
NaCl 2.422102 2.3608225
NaBr 2.563565 2.5020676 Ge and Pb compounds with diverse physical and
NaI 2.76246 2.391944 chemical nature.
KF 2.331186 2.1714824 The calculated internuclear bond distances of
KCl 2.79961 2.666683 10 different series of compounds vis-a-vis their
KBr 2.937795 2.820809 experimental and other theoretically evaluated
KI 3.137491 3.0478794 internuclear distances are present in Tables as
RbF 2.421249 2.2703609 follows
RbCl 2.900984 2.786769 Table I: alkali halides, Table II: hydrogen hal- T1 T2
RbBr 3.036612 2.9447792
ides, Table III: silver halides, Table IV: aluminum T3 T4
RbI 3.236653 3.1769183
halides, Table V: some diatomic double bonded T5
species, Table VI: some binary metal oxides, Table T6
VII: some group 16 compounds of Pb, Table VIII: T7 T8
fundamental property of atoms’’ we have simply group 16 compounds, Table IX: thallium halide T9
replaced the electronegativity (v) from Eq. (11) by molecules, and Table X: alkali metal dimers. T10
corresponding hardness (g) and the equation We made a comparative study of our calcu-
looks: lated internuclear distances of some diatomic mol-
1=2 1=2
ecule vis-a-vis those evaluated by Kim [13] using AQ5
RAB ¼ ðrA þ rB Þ  ½fðrA rB ðgA  gB Þ2 g= Eq. (12) and the corresponding spectroscopic
ðgA rA þ gB rB Þ ð12Þ counter parts in Figure 1. F1
We have calculated the internuclear distances
Using the above ansatz (12), we have calcu- of all the molecules under study through Eq. (11)
lated the internuclear bond distances of as many using the electronegativities of atoms published
as 10 different series of compounds, e.g., (i) Alkali by Ghosh [22]. Such internuclear distances are
halides, (ii) Interhalogens, (iii) Hydrogen halides, compared with those evaluated through Eq. (12)
(iv) Silver halides, (v) Thallium halides, (vi) Alu- using the global hardness evaluated by us [1] in
minum halides, (vii) Alkali metal heteronuclear Table XI and in Figure 2. We have plotted the T11 F2
dimers, (viii) A few diatomic double bonded spe- evaluated bond lengths against the corresponding
cies, (ix) Some binary metal oxides, and (x) some experimental bond lengths in to evaluate the

TABLE II TABLE IV
Computed internuclear distance (RAB) of hydrogen Computed internuclear distance (RAB) of Aluminum
halide molecules vis-a-vis their spectroscopic halides vis-a-vis their spectroscopic internuclear
internuclear distance (RSpect). distance (RSpect).

Molecule RAB (Å) RSpect (Å) Molecule RAB (Å) RSpect (Å)

HF 0.953967 0.91682 AlF 1.801466 1.6543883

HCl 1.309479 1.274572 AlCl 2.216236 2.130191
HBr 1.459547 1.414657 AlBr 2.363077 2.294886
HI 1.648661 1.609128 AlI 2.559053 2.5371326

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ELECTRONEGATIVITY AND THE GLOBAL HARDNESS OF ATOMS

TABLE V TABLE VII

Computed internuclear distance (RAB) of some Computed internuclear distance (RAB) of some
diatomic double bonded species vis-a-vis their group 16 compounds of Pb vis-a-vis their
spectroscopic internuclear distance (RSpect). spectroscopic internuclear distance (RSpect).

Molecule RAB (Å) RSpect (Å) Molecule RAB (Å) RSpect (Å)

CS 1.77929 1.53496 PbS 2.321792 2.2868898

NO 1.338079
ClO 1.610616
NP 1.804524
NS 1.732824
CO 1.370651
correlation coefficients, R2, and presented them in
T12 Table XII.
Results and Discussion
In our effort to explore the scientific validity of
our hypothesis that ‘‘the hardness and the electro-
negativity are the one and the same in their basic
scientific nature of origin and development, i.e., v
¼ g,’’ we have computed internuclear bond dis-
tances through the suggested ansatz (11) of 10 dif-
ferent sets of molecules. We have performed a
comparative study of the computed bond distan-
ces vis-à-vis the spectroscopic internuclear bond
distance data [23] of such molecules. The com-
puted bond distances and their experimental
counter parts are presented in the Tables I–IX. In
the case of the alkali metal dimer, due to the
unavailability of spectroscopic internuclear bond
distance data, we have compared our calculated
data with the bond distance data published by
Pyykko and Atsumi [24] in Table X.
A close look in to all the Tables I–IX reveals
that there is a very good correlation between the
internuclear bond distances of the seven sets of
molecules computed through our suggested
1.15074 PbSe 2.436137 2.4022637
1.596 PbTe 2.645682 2.595006
1.4908839
1.4941
1.12833632 ansatz and their spectroscopically evaluated coun-
ter parts. It is surprising to note that all the sets
of calculated bond distances through empirical
ansatz are numerically very close to those eval-
uated by sophisticated spectroscopic method.
Theory predicts and experiment proves. Here, we
get an example of very good correlation between
theoretical prediction and experimental determi-
nation. We further note by a deeper scrutiny of
the size data in Table X that the computed inter-
nuclear bond distance values beautifully correlate
with the corresponding values published by
Pyykko and Atsumi [24]. Pyykko and Atsumi
evaluated the bond distances of some selected
molecules through reportedly accurate method.
We should refer to a similar calculation of Kim
[13] by invoking the ansatz (11). In Figure 1, we
have extra plotted the distances of some selected
molecules evaluated by Kim [21] invoking ansatz
(11) and the bond distances of such molecules
evaluated through ansatz (12) along with their
spectroscopically determined counter parts. A
close look into Figure 1 reveals that, in majority
of cases, the bond distance values of the present
calculation have closer agreement with the sophis-
ticated spectroscopic bond distances compared to
those bond distances evaluated by Kim. A look at
the Figure 1 make it transparent that the internu-
clear distances of the majority of compounds of
present calculation fall upon the experimental/
spectroscopic distances. Or in other words,

TABLE VI
Computed internuclear distance (RAB) of some TABLE VIII
binary metal oxides vis-a-vis their spectroscopic Computed internuclear distance (RAB) of some
internuclear distance (RSpect). group 16 compounds of Ge vis-a-vis their
spectroscopic internuclear distance (RSpect).
Molecule RAB (Å) RSpect (Å)
Molecule RAB (Å) RSpect (Å)
PbO 1.832125 1.9218359
BaO 1.960454 1.9397119 GeS 2.237369 2.0120982
GeO 1.807071 1.624667 GeSe 2.365658 2.134651
SnO 1.985981 1.8325271 GeTe 2.567979 2.3401928

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GHOSH AND ISLAM

TABLE IX TABLE X
Computed internuclear distance (RAB) of thallium Computed internuclear distance (RAB) of alkali metal
halide molecules vis-a-vis their spectroscopic dimers vis-a-vis their internuclear distance of
internuclear distance (RSpect). Pyykko and Atsumi (RPyykko).

Molecule RAB (Å) RSpect (Å) Molecule RAB (Å) RPyykko (Å)

TlF 1.753797 2.0844623 NaLi 2.879851 2.885

TlCl 2.214894 2.4848554 KLi 3.28992 3.331915
TlBr 2.353686 2.6182148 RbLi 3.427362 —
TlI 2.553232 2.813709 LiCs 3.317776 3.6681
NaK 3.50948 3.499035
NaRb 3.645462 3.6435
present theoretical effort appears to be better NaCs 3.506469 3.85063
poised compared to the effort of Kim. KRb 4.057802 4.0685
Now, let us dwell upon the bond distances
evaluated through Eq. (11) using the electronega- Tables V and VI, there is beautiful correlation
tivity and that through Eq. (12) using the global between the theoretical and experimental bond
hardness. It is distinct that, although the bond lengths. The apparent anomaly in molecules in
lengths are not just equal in magnitude for all Tables V and VI is not unexpected because mole-
cases but both sets of lengths are highly corre- cules here are doubly bonded.
lated. The position is more revealing in Figure 2.
Now, we further analyze our result to explore
better correlation between experimental and theo-
retically evaluated bond lengths in terms of the Conclusion
computed correlation coefficients, R2. The correla-
tion coefficients, R2, for the sets of molecules In this work, we have basically launched a
studied are presented in Table XII. A glance at search whether our hypothesis that ‘‘The electro-
the Table XII reveals that, except the molecules in negativity and the hardness are two different

FIGURE 1. Comparative plot of the bond distances evaluated through the present method, method of Kim, and the
corresponding spectroscopic counter parts. [Color figure can be viewed in the online issue, which is available at
AQ9 www.interscience.wiley.com.]

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ELECTRONEGATIVITY AND THE GLOBAL HARDNESS OF ATOMS

TABLE XI TABLE XII

Comparative study of the calculated internuclear Computation of the correlation coefficients, R2, by
distance (RAB) of some diatomic molecules vis-à-vis plotting theoretically evaluated bond lengths against
Kim (RKim) and spectroscopic internuclear distance the experimentally evaluated bond lengths.
(RSpect).
System of The correlation
Molecule RAB (Å) RKim (Å) RSpect (Å) molecules in table coefficients, R2

LiF 1.76344 1.857 1.56388 1 0.9591

LiCl 2.206 2.188 2.02069 2 0.9998
NaF 1.97182 2.025 1.92597 3 0.9995
NaCl 2.4221 2.36 2.36082 4 0.9997
KCl 2.79961 2.684 2.66668 5 0.7672
HF 0.95397 1.069 0.91682 6 0.2554
HCl 1.30948 1.363 1.27457 7 0.9994
HBr 1.45955 1.511 1.41466 8 0.9997
HI 1.64866 1.704 1.60913 9 0.999
10 0.813

appearances of the one and the same fundamental
property of atoms’’ can be justified by application
in the real world? We have computed the internu-
clear distances of a number of diatomics as one
descriptor of the real world. We rely upon the
ansatz for the evaluation of the equilibrium inter-
nuclear bond distance by Ray et al. in terms of
electronegativity. We have just replaced the elec-
tronegativity by the hardness of the atoms and
rearranged the equation in terms of global hard-
ness of the atoms. We have applied the ansatz so
rearranged to compute the internuclear bond dis-
tances of as many as 10 sets of compounds with
widely divergent physical and chemical proper-
ties. We found surprising results that the bond
distances evaluated through an ansatz obtained
by replacing electronegativity by hardness have
fairly close agreement with those determined by
sophisticated spectroscopic methods. The detailed
comparative study suggests that the assumption
that the electronegativity and the hardness are
manifest two different descriptors of the one and

FIGURE 2. Internuclear distance between heteronuclear diatomic molecules computed through electronegativity
and hardness, respectively. [Color figure can be viewed in the online issue, which is available at www.interscience.
wiley.com.]

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GHOSH AND ISLAM

the same fundamental property of atoms is
justified.
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