Chemical Physics Letters 459 (2008) 198–202

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Chemical Physics Letters

journal homepage: www.elsevier.com/locate/cplett

An analytical model for steady-state currents in conjugated systems

B.T. Pickup *, P.W. Fowler
Department of Chemistry, The University of Sheffield, S3 7HF, England, United Kingdom

a r t i c l e i n f o a b s t r a c t

Article history: The ‘source-and-sink-potential’ approach is used to treat the steady-state currents created by injection of
Received 28 April 2008 ballistic electrons via external contacts into unsaturated p systems. An analytical expression is derived,
In final form 16 May 2008 within the tight-binding approximation, for the molecular transmission as a function of energy, which
Available online 22 May 2008
is cast in terms of four characteristic polynomials: those of the molecular graph and three vertex-deleted
sub-graphs. The dependence of transmission on both the molecular skeleton and its mode of connection
is thereby made explicit.
Ó 2008 Elsevier B.V. All rights reserved.

1. Introduction
Currents within unsaturated molecules are studied in various
contexts in Chemical Physics, e.g., the ring currents induced by mag-
netic fields, and the ballistic currents induced when electrons are in-
jected into a molecule embedded in a prototype molecular
electronic device (MED). Qualitative insight can be gained in both
areas by using the Hückel/tight-binding approximation. In the case
of ring currents, for example, the diatropic and paratropic currents
characteristic of aromatic and antiaromatic systems can be related
very simply to orbital nodal patterns that are already apparent even
at this lowest level of approximation [1]. The present paper applies
this approximation to ballistic currents, and was inspired by recent
work by Ernzerhof et al. [2,3] on simple molecular electronic devices,
which uses the SSP (Source-and-Sink Potential) model of MEDs cast
in terms of a scattering formalism. The classic work of Ratner et al.
[4,5], and a more recent series of papers by Maiti [6–9] treat a closely
similar model in the Green’s function formalism, again within the
tight-binding approximation. For a wide-ranging review of the
physics of molecular electronic devices and its treatment using
model Hamiltonians and more sophisticated theories, see [10].
Here, we derive a general formula for the transmission of elec-
trons through a molecule, as a function of the energy, expressed in
terms of purely graph theoretical quantities. General features of
the transmission function, its dependence on the molecular graph,
and on the arrangement of connections, are derived.
2. The SSP method
We consider a molecular p system that has a carbon skeleton
with an adjacency matrix A, where Aij ¼ 1 if i 6¼ j, and i bonded
* Corresponding author. Fax: +44 (0)114 273 8673.
E-mail addresses: B.T.Pickup@sheffield.ac.uk (B.T. Pickup), P.W.Fowler@sheffield.
ac.uk (P.W. Fowler).
to j, and Aij ¼ 0 otherwise. The Hückel Hamiltonian for the isolated
molecule is
HM ¼ a1 þ bA ð1Þ
where a and b are the usual Coulomb and resonance integrals.
The model device consists of the molecule with a pair of semi-
infinite wires attached to it. Molecule and wires will be repre-
sented by graphs with vertices for atoms and edges for r bonds.
For simplicity, the wires will be represented by 1-dimensional
chains. The molecular graph has n vertices, and m internal edges.
Left and right wires are then in contact with the molecule through
single distinct wire vertices labelled L and R, and the contacting
vertices in the molecule are labelled L and R. Coulomb and reso-
nance integrals are assigned to the wires and molecule-wire con-
tacts, as illustrated in Fig. 1a.
The usual conventions for Hückel calculations are adopted, in
which the energy origin is such that a ¼ 0, and resonance integrals
are expressed as multiples of b. Steady-state conduction through
the device can be envisaged as a scattering process, in which an
incoming plane wave with momentum  hqL , is partly reflected,
and partly transmitted through the molecule with momentum
h
 q, and into the right-hand wire, with h qR (Fig. 1b). The relation-
ships amongst the three wave-vectors are fixed by energy
conservation,
E ¼ aL þ 2bL cos qL ¼ a þ 2b cos q ¼ aR þ 2bR cos qR ð2Þ
as implied by the ballistic (elastic scattering) nature of the process.
The range of values of all three wave-vectors is from 0 to p. The
range of energies over which the device transmits is the intersection
of the left and right conduction bands (Fig. 1c).
In the SSP method [2,3], the effect of each semi-infinite wire is
simulated by weightings of the contact atoms L and R. Each bears
an appropriate complex potential to represent the source or sink
rôle of the vertex in the scattering process. The potentials are cho-
sen to reproduce the boundary conditions implied by the scattering

0009-2614/$ - see front matter Ó 2008 Elsevier B.V. All rights reserved.
doi:10.1016/j.cplett.2008.05.062
 B.T. Pickup, P.W. Fowler / Chemical Physics Letters 459 (2008) 198–202 199

The variable r here is, to within a phase, the reflection coefficient for
a the back-scattered wave at the left-contact (Fig. 1b). The SSP Schrö-
αL αL α α αR αR
dinger equation for the device
_ _ M _ _
βL βLL L βRR βR
R R
L ðE1  HSSP Þc ¼ 0 ð6Þ

contains the fixed energy (E), the eigenvector c, and implicitly the
b T reflection parameter r. As there is a continuum of solutions within
the transparency region, the secular equation
qL qR
detðE1  HSSP Þ ¼ 0 ð7Þ

q can be used to determine rðEÞ at each fixed value of E, and hence the
−qL r eigenvector c. Initial work by Ernzerhof et al. [2] describes an iter-
ative approach to this problem, but analytical solutions are de-
c E scribed for a simplified Hamiltonian in later work [3].
αL−2βL In the present article, the equations of the full SSP method are
αR−2βR solved analytically, by expanding the secular determinant along
Left Band the (sparse) columns and rows of the border. Hence, the condition
Molecular (7) is equivalent to
States
Right Band
ðE  aLL ÞðE  aRR Þs þ b2LL b2RR v  b2LL ðE  aRR Þt  b2RR ðE  aLL Þu ¼ 0
αL+2βL
αR+2βR ð8Þ
where the four new quantities are
d aLL α α aRR
sðEÞ ¼ detðE1  AÞ
_
βLL _ M _ _
βRR
L L R R tðEÞ ¼ detðE1  AÞL;L
ð9Þ
uðEÞ ¼ detðE1  AÞR;R
Fig. 1. A schematic molecular electronic device. (a) Parametrisation of the molecule vðEÞ ¼ detðE1  AÞLR;LR
(M) and left and right leads; (b) wavevectors of incoming, reflected and transmitted
waves; (c) energy level scheme with range of transmission indicated by dotted
in a notation where superscripts define removed rows and columns:
lines; (d) dressed graph used in the SSP method.
M½i1 i2 ;j1 j2  is a matrix M from which rows i1    i2 and columns
j1    j2 have been removed. The quantities s, t, u, and v, are readily
event, and hence are fixed by continuity. Thus the model system is identified as the characteristic polynomials of four graphs: those
formally replaced by the ‘dressed’ graph illustrated in Fig. 1d, which of the molecule (s), the molecule with vertex L deleted (t), with ver-
has n þ 2 vertices and m þ 2 edges. Thus the SSP Hamiltonian treats tex R deleted (u) and with both L; R deleted (v). Thus, through these
the potential drop across the molecule as occurring in two discrete four fundamental polynomials, the solutions of (8) depend on both
jumps, of size aL  a and a  aR at the contact atoms; this potential the internal structure of the molecule, and on the way in which it
drop could be smoothed out by including a ramping of diagonal is connected to the contact wires.
terms of the type used in [11]. It is convenient to derive subsequent equations in terms of
The SSP Hamiltonian is written here by labelling the molecular ‘scaled’ polynomials
vertices from 1 to n, the source vertex ðLÞ as n þ 1, and the sink ver- ~L t
~s ¼ s ~t ¼ b
tex ðRÞ as n þ 2. For simplicity, indices L and R are used to denote ð10Þ
the molecular vertices to which the external vertices are con- ~¼b
u ~R u v~¼b ~R v
~L b
nected, and labels L; R are synonyms for the external contacts,
where the factors
n þ 1 and n þ 2, respectively. With these conventions, the SSP
Hamiltonian [2,3] is ~L ¼ b2 =b ;
b ~R ¼ b2 =b
b ð11Þ
LL L RR R
0 1
A bLL eL  eR
bRR  express the relative strengths of bonds within and between the wire
B C
HSSP ¼ @ bLL eþL aLL 0 A ð3Þ and the molecule. It is apparent from the structure of aLL that (8) can
 e
bRR þ
0 aRR be converted to an equation linear in r, by multiplying by ð1 þ rÞ.
R
The solution is
which is a block partition into internal, left-contact, and right-con-
tact spaces. The column vectors in the border are unit vectors given eiqL F  G
rðEÞ ¼  ð12Þ
by eiqL F  G
where
ðeL Þi ¼ dLi
ð4Þ
ðeR Þi ¼ dRi
 ~ G ¼ eiqR ~t  v
F ¼ eiqR ~s  u ~ ð13Þ

which represent the two single-edge connections between the It follows that r is fully determined by the energy, through qL , qR and
external and internal contact vertices. The contact matrix elements the same four characteristic polynomials. The transmission factor
are [2,3] follows immediately from

aRR ¼ aR þ bR eiqR TðEÞ ¼ 1  jrðEÞj2 ð14Þ

eiqL
þ re iqL ð5Þ and the expression for T is obtained by substitution of Eq. (12), after
aLL ¼ aL þ bL
1þr some algebra, to give
200 B.T. Pickup, P.W. Fowler / Chemical Physics Letters 459 (2008) 198–202

~~t  ~sv
4 sin qL sin qR ðu ~Þ (6) Values of E such that s ¼ t ¼ 0 whilst u 6¼ 0 or v 6¼ 0: then
TðEÞ ¼ ð15Þ ~ , G ¼ v ~, and r ¼ ðeiqL u ~v ~Þ=ðeiqL u
~v~Þ is
jeiðqL þqR Þ~s  eiqR ~t  eiqL u ~ j2
~þv F ¼ u
unimodular.
The degenerate case L ¼ R, where left and right leads are connected
to the same atom L ¼ R, can be derived by setting v ¼ 0 and u ¼ t.
Connection via single graph edges LL and RR is the simplest pos- 2.3. Perfect transparency
sible topology of the contacts, and gives the most compact expres-
sions for T. The nature of the contacts can be varied parametrically Perfect transparency (T ¼ 1) occurs when r ¼ 0, the conditions
through bLL and bRR , but the SSP Hamiltonian can also be defined for for which are given by the vanishing of real and imaginary parts
contacts that consist of groups rather than single atoms [3]. of the numerator:

cosðqL  qR Þ~s  cos qL u~  cos qR~t þ v

~¼0
2.1. Properties of TðEÞ ð17Þ
~
~ þ sin qR t ¼ 0
sinðqL  qR Þ~s  sin qL u
The expression (15) makes explicit the dependence of transmis-
Of particular interest is the symmetric case, where left and right
sion on both the molecular skeleton and its mode of connection. It
wire parameters are the same (i.e., aL ¼ aR , bL ¼ bR ¼ bC , and
also has all the properties expected of a function representing TðEÞ.
bLL ¼ bRR ), in which case the conditions reduce to
The term 4 sin qL sin qR in the numerator is non-negative, as the an-
gles satisfy 0 6 qL ; qR 6 p, and it acts as a ‘band-pass’ filter, cutting sb ~L cos q ðu þ tÞ þ b
~2 v ¼ 0
L L
off transmission at the ends of the range defined by the intersec- ð18Þ
~
bL sin q ðt  uÞ ¼ 0
L
tion of left and right conduction bands.
It can be remarked that the factor ðu ~~t  ~sv
~Þ in the numerator of Three cases lead to T ¼ 1:
(15) is a concealed square, since by applying the Jacobi/Sylvester
determinant identity [12] to the unscaled polynomials, (1) values of E such that s ¼ t ¼ u ¼ v ¼ 0: transparency may
occur, depending on the structure that remains when com-
~~t  ~sv
u ~¼b ~R ðtu  svÞ ¼ b
~L b ~R ðdetðE1  AÞLR Þ2
~L b ð16Þ mon roots have been cancelled.
(2) values of E such that t ¼ u ¼ 0 whilst s 6¼ 0 and v 6¼ 0: this
The denominator is clearly also non-negative, and thus TðEÞ as de- requires s  v ¼ 0 at the same value of E. This ‘accidental’
fined by (15) satisfies TðEÞ P 0. Moreover, since j rj2 P 0, it follows transparency is likely to be rare.
that TðEÞ 6 1. The minor detðE1  AÞLR , in which one row and one (3) t ¼ u for all E: this occurs systematically for symmetric con-
column have been deleted from the SSP determinant, forms the nat- nections L and R. T ¼ 1 occurs when the first eq. in (18) van-
ural link to the equivalent Green’s function formulation of the MED ishes, and hence s þ b ~2 v  Eb
~L u ¼ 0.
L
problem [4,5].
For molecules with bipartite graphs (alternate hydrocarbons) it We obtain perfect transparency at the real roots of this polyno-
is easily seen from (15) that the transmission factor is even in E, as mial equation. For bipartite graphs these roots have the pairing
vertex-deleted subgraphs of a bipartite graph are also bipartite. property [14]. The case t ¼ u also occurs when the vertex-deleted
subgraphs are non-isomorphic but co-spectral, as in the bicyclic
2.2. Perfect opacity skeleton shown below.

The transmission factor is typically a strongly varying function

of E, as a ratio of high-order polynomials. Perfect opacity is
achieved when T ¼ 0, which requires the reflection coefficient, r,
to have unit modulus. Within the allowed energy range, this cir- _
cumstance occurs when the ut  sv, which is of degree 2n  2 in R
E, vanishes. The opacity condition has no dependence upon the res-
onance parameters that describe the semi-infinite leads. _
There are six cases that lead to T ¼ 0: L

(1) s ¼ t ¼ u ¼ v ¼ 0 at specific E: which happens when the four

polynomials have a common root. This occurs for all roots of
s that have multiplicity three or more, since by the interlac-
2.4. The wide-band limit
ing theorem [13], deleting a vertex reduces the multiplicity
of each root by at most one. Common roots may also occur
Ernzerhof [15] has discussed a ‘wide-band’ limit, in which the
‘accidentally’. (Examples are often found at special eigen-
resonance parameters bL ; bLL and bR ; bRR all go to infinity, such that
values, such as E ¼ 0, or 1). The properties of TðEÞ are then
determined by what remains after cancellation of common ~L ¼ b
b ~R ¼ k ð19Þ
factors.
(2) s 6¼ 0; t 6¼ 0; u 6¼ 0; v 6¼ 0 at values of E where ut  sv ¼ 0: this where k is a constant. The physical interpretation is that the band of
equation is of degree ð2n  2Þ, and any real roots give T ¼ 0. energy range of the molecule states is much smaller than that of the
The non-zero roots of bipartite molecular graphs occur in energy bands of the semi-infinite wires. In such a case, we can put
pairs, symmetrically placed about the origin [14]. qL ¼ qR ¼ p=2, and Eq. (12) becomes
(3) Values of E such that s ¼ u ¼ 0, whilst u 6¼ 0 or v 6¼ 0: then ð~s þ v ~  ~tÞ
~Þ  iðu
F ¼ 0, and r ¼ 1. rWBL ðEÞ ¼ ð20Þ
ð~s  v ~ þ ~tÞ
~Þ  iðu
(4) Values of E such that t ¼ v ¼ 0, whilst s 6¼ 0 or u 6¼ 0: then
G ¼ 0, and r ¼ e2iqL . which is the explicit form for r as a ratio of polynomials referred to
(5) Values of E such that u ¼ v ¼ 0 whilst s 6¼ 0 or t 6¼ 0: then in Ernzerhof’s work [3]. The transmission then exhibits a particu-
r ¼ ðeiqL ~s  ~tÞ=ðeiqL ~s  ~tÞ, is unimodular. larly simple form
 B.T. Pickup, P.W. Fowler / Chemical Physics Letters 459 (2008) 198–202
4ðu ~~t  ~sv
~Þ
T WBL ðEÞ ¼
~ Þ2 þ ðu
ð~s  v ~ þ ~tÞ2
3. Results
Explicit solutions for molecules of reasonable size can be ob-
tained in the SSP approximation. In the present paper we restrict
ourselves to the cases of chains and rings, since their characteristic
polynomials have very simple analytic expressions. To be concrete,
we restrict ourselves further to the case of symmetric connections
with aL ¼ aR ¼ 0, bLL ¼ bRR ¼ b, and bL ¼ bR ¼ bC ¼ 1:4b.
3.1. Linear chains
The chain of n vertices has characteristic polynomial
s ¼ Cðn; EÞ ¼ sinðn þ 1Þq= sin q
where qðEÞ is given by Eq. (2). The opacity points (T ¼ 0) for the
chain can be discussed using the invariant ut  sv. The contributing
graphs are all chains, so
ut  sv ¼ Cðj  1; EÞ2 Cðk  1; EÞ2
where L lies j vertices from one end of the chain, and R lies k vertices
from the other, so that there are ‘free’ terminal chains of length j  1
and k  1. Eq. (23) implies that T ¼ 0 at the eigenvalues associated
with these free chains, i.e., whenever a whole number of half waves
fits exactly into them. The number of opacity points increases as the
free chains lengthen, and there is no dependence upon total chain
length n. This is reflected in Fig. 2 for the 5-membered chain. Hence,
the 1,5-connection, with no free ends, has no opacities, whilst there
are two and three for 1,4- and 1,3- connections.
Perfect transparency (T ¼ 1), on the other hand, is determined
by both the topology of the molecule and its connections, as well
as the parameters of the semi-infinite leads, and is much more dif-
ficult to analyse. The 1,5-connected 5-chain (c.f. Fig. 2) has five
points of perfect transparency, because u  t ¼ 0, so that only con-
dition needed to be satisfied is the first of Eq. (18). In the case of
bLL ¼ bRR ¼ 1, the transparency condition for an n-chain connected
at the ends is
sðb2C  1Þ ¼ 0
1
0.8
Transmission
0.6
0.4
0.2
0
3 2 1 0 -1 -2
Energy (scaled by β)
Fig. 2. Transmission curves for five-membered chains, with parameters
aL ¼ aR ¼ 0, bLL ¼ bRR ¼ b, and bL ¼ bR ¼ 1:4b. The curve for connection pattern
L ¼ 1, R ¼ 1 is a solid line, for L ¼ 1, R ¼ 2 a long dash line, for L ¼ 1, R ¼ 3 a short
dash line, for L ¼ 1, R ¼ 4 a dotted line, and for L ¼ 1, R ¼ 5 a dot dash line. Mole-
cular eigenvalues are shown as solid circles.
201
It follows that such chains will have n points at which T ¼ 1, at the
ð21Þ
zeroes of the characteristic polynomial s. In the cases of the 1,4-con-
nected linear chain in Fig. 2, u 6¼ t, so that two conditions are re-
quired for perfect transparency. Where both parts of (18) are to
be met this may happen for specific parameter values: pffiffiffi e.g., for the
1,5-connection of a 6-chain
pffiffiffi (not shown), bC ¼ 2 gives perfect
transparency at E ¼  2.
For single-atom connection, L ¼ 1, R ¼ 1, Eq. (23) is still correct
(putting j ¼ 1 and k ¼ n). The opacity points in these cases occur at
the zeroes of t. For the 5-chain in Fig. 2, these points are the four
eigenvalues of the 4-chain. There are five transparency points in
this case for the 5-chain, although in general, the number of trans-
parencies depends on the value of connection factor bC .
3.2. Rings
The ring of n atoms has characteristic polynomial
ð22Þ
s ¼ Rðn; EÞ ¼ 2ðcos nq  1Þ ð25Þ
This relation, together with Eq. (22) can be used to show that for a
ring of n vertices, with L ¼ 1, and R ¼ j, the T ¼ 0 points are given by
the zeroes of
ð23Þ
2
ut  sv ¼ Rðn; EÞðcos mq þ 1Þ= sin q ð26Þ
where m ¼ n þ 2  2j. The first factor in this equation is s and hence
is independent of the connection pattern. For single atom connec-
tion L ¼ 1, R ¼ 1 Eq. (26) is still correct (putting j ¼ 1), and the opac-
ities are at the eigenvalues for the n  1 chain. The opacity points
arising from the first term are just the ring eigenvalues, although
the denominator ensures that for even rings the top and bottom
eigenvalues E ¼ 2 and E ¼ 2 are removed, and for odd rings
E ¼ 2 is removed. Such roots are seen clearly as common opacity
points in Fig. 3 (at E ¼ 2 cosðp=3Þ and E ¼ 2 cosð2p=3Þ) and Fig. 4
(at E ¼ 2 cosð2p=5Þ and E ¼ 2 cosð4p=5Þ) for all the connection
types. The second factor in Eq. (25) leads to opacities that depend
on connection topology. These occur at values of q such that
q ¼ ð2l  1Þp=ðn þ 2  2jÞ l ¼ 1; 2;    ð27Þ
This includes all those T ¼ 0 points in Figs. 3 and 4 that differ be-
tween connection topologies.
Transparency is more common for rings than for chains, be-
ð24Þ
cause u ¼ t independent of the connection pattern, automatically
meeting the second condition of Eq. (18). The precise number of
1
0.8
Transmission
0.6
0.4
0.2
-3 0
3 2 1 0 -1 -2 -3
Energy (scaled by β)
Fig. 3. Transmission curves for five-membered rings, with parameters aL ¼ aR ¼ 0,
bLL ¼ bRR ¼ b, and bL ¼ bR ¼ 1:4b. The curve for connection pattern L ¼ 1, R ¼ 1 is a
solid line, for L ¼ 1, R ¼ 2 a long dash line, and for L ¼ 1, R ¼ 3 a short dash line.
Molecular eigenvalues are shown as solid circles.
202 B.T. Pickup, P.W. Fowler / Chemical Physics Letters 459 (2008) 198–202

1 us to tease out the dependence of this property on the molecule

and the way in which it is connected to the wires. We have ana-
lysed the conditions required to produce perfect opacity and trans-
0.8 parency in general, and for simple chains and a simple rings in
particular. For chains we have shown that opacity depends only
upon connectivity. For rings there are two kinds of opacity, one
Transmission

0.6 depending only on the ring size, and the other on the connectivity.
These kinds of features exist for more complex cases with arrays of
rings and chains. The connection pattern L ¼ 1, R ¼ 1 is a special
0.4
case which has a large number of opacities and transparencies.
Other effects, such as those of electron repulsion [16], electric
0.2 and magnetic fields [9] can be incorporated in the tight-binding
treatment, but the present results already give some intuitive
understanding which may be useful in real cases.
0
3 2 1 0 -1 -2 -3
References
Energy (scaled by β)
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