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Volume 59, number 2 CHEZMJCALPHYSICS L?

X-iTERS IS November 1978

ON THE QUEST FOR AN ISOMORPHISM INVARIANT


WHICH CHARACTERISES FJ.NITE CHEMICAL GRAPHS

MJ_ RIGBY, R-B_ rMALLLON*


Department of Theoretical Chemistv, Universi@ of Oxford, UK

and

D-A. WALLERf
Deparrment of Pure BrarhemHics, Universi~ College, Snanseu. University of Wales, UK

Recehed 31 March 1978


Revised manuscript recehed 26 July 1978

It is shown by means of a countereua-pie that the union of the spectrum and the regular spectrum of an arbitrary,
simple, fiite graph G (which may, in particular, represent the atom connectivitics in a molecule) does not constitute a com-
plete set of invx&nts which character&s G up to isomorphism. It is further shown that if ail the regular eigenvalues of G
are distinct, eve- non-trivial automorphism of G has order 3-.

I - Introduction spectra [2,3] . (The theory of graph spectra,and of iso-


spectral graphs, fmds appkation in simple molecular-or-
The question of whether by a modification of the bital theory 14-6]_) One of the present authors has devis
adjacency matrix - in particular by adding a constant, ed [7,8] the concept of row-regdarized graphs, GP _ We
or variable quantity, along the principal diagonal - denote the adjacency matrix of such a graph by A(GP),
one can arrive at a complete graph-invariant remains an ulditsspectrumbyA(GP)(=C~)i=r,z,.._,N)_ A(GP)
open one_ We show here by means of a counter exam- alone, however, also fails to form a complete set of
pie that the process of row-reguIarisation, though, isomorphism invariants of G_ These considerations
priina facie, a promising approach, does nor lead to the led another of the present authors, in a previous letter
answer. in this journal [9], to specukite that the row-regular-
The spectrum, A(G) (={%&I ,-,---,
7 ,v), of the ised matrix associated with a given, simple, connect-
adjacency matrix, A(G), of an arbitrary, simple, ftite ed, ftite graph may be of considerable importance in
graph, G, is an isomorphism invariant - i.e., A(G) re- the isospec%al problem; for it does, on the face of it,
.mains unchanged under alI permutations which cause seem feasible that the union, A(G)UA(Gp), of the
the Nvertices of G to be reIabeIIed*. For a long time, spectrum an$,the row-reguIarised (or regnku)
it was thought that A(G) formed a complete set of spectrum of a graph might form a complete set of iso-
isomorphism invariants - i.e. that A(G) uniquely de- morphism invariants - that is to say, the family of
termined G up to isomorphism - until it was discover- 2N (not-necessarily-distinct) eigenvalues, {Xl, X2,
ed that there exist non-isomorphic graphs with identical __-) A,, x;,X$, ---, A$>, might I;niquely characterise
a graph up to isomorphism. In t&s letter, we shall
amplify corollary 22 of ref. [7] and shall show that
* Present sddzssz The Kings School, Canterbury, UK.
? Deceze& June 23rd,1978. if the above-mentioned proposition is to be disproved,
** For an explanation of the graph-theoretical terms used, the it is sufficient to find two regular, non-isomorphic
reader is referred to ret [ 11- graphs which have identical spktra, and we shall pro-

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VoIume 59, number 2 CHEMICAL PHYSLCS LETl-ERS 15 November 1978

vide the necessary counterexampb by presenting two 1


such graphs. We conclude with a theorem which
shows how the regular spectrum of a molecular
T 2
graph can provide information about its automorphism
group- 3
A 4
a

2. Row-regular and row-re,&arized graphs

A graph, G, is roe-regz&zr if each row and each


column of its adjacency matrix, A(G) (= [aV] ), has the
same sum. That is, if

C.av=Caij foralli,j, lBi,j%N. (1)


i i

For example, all regular graphs of degree k are already


row-regular; the unique row- a:d column sum of their Fig. 1. The process of row-regduisation of a graph; (a) G
adjacency matrices is k. In the process of row-regu- (above), (b) GP (below).
larisation [7,8], loops are added to the vertices of an
arbitrary (and, therefore, in general, non-regular), sim-
ple graph, with the convention that each loop makes a
numerical contribution of one to the degree of the A(Gp) = (3)
vertex to which it is attached. When this has been done
in such a way that all the vertices of the resulting -
graph have the Same degree, the initial, simple, arbi-
trary graph is said to be row-rcphtied. For such a
graph, G, on N vertices, the row-regular&d graph, GP , The row- and column sums of A(Gp) are N - I= 3.
is produced by adjoining (N - kj - 1) loops IO each in the next Two sections, we dispose of the proposi-
vertex of degree ki; G is then row-regular, and its row- tion that A(G)UA(Gp) forms a complete set of iso-
and coIumn sums are ah equal to N - I. The spectrum morphism invariants by -&owing:
of G - the regukzr spectnrm of G - is the family (i) that if two regular, non-isomorphic _mphs have
A(GP), which consists of the eigenvalues of A(GP). the same spectra, their reguIar spectra will also be iden-
Consider, for example, the graph G and its row- tical;
regtdarisation, GP, shown in figs. la and lb. G is not (ii) that at !east one pair of such reguhu, non-iso-
regular, and it has adjacency matrix morphic, isospectral graphs dues exist.

0 10 o\
3. Some relations between A(G) and A(Gp) for
1011
A(G) = (2) regular graphs
0101-
Let Gi(ki, N) denote a regular graph of degree ki
i 0110 J on N vertices. We then prove the fohowing:
GP is regular of degree 3 and has adjacency matrix 77reorem I.- If G,(k, , N) and G, (kl, N) are isospec-
trai regular-graphs, A(Gf (kl , N)) = A(Gg(k2, N)).
Proofi Assume kl # k2 ; the& by the Perron- ,
Frobenius theorem on non-negative matrices, (e.g. ref.
PO] ),

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Volume 59, number 2 CHEMICAL ?IiYsIcs Y2ExTEFt.s 15 November 1978

sup A(G1 @I, NM = k, (4) = A'(G2) - A(GI) (since Gl a&

and, similarly,

sup h(Gz(kz, N)) = k2 - (5)


However, by hypothesis, A(G, (kr ,A?)) = G2 are isospectral) = (12)
A(Gz(k2, N)); hence:
kl = k2 (= k, say). (6)
Now,
We conclude, therefore, that if there do exist two
re@ar, non-isomorphic, isospectralgraphson N A(Gs) = A(G2) + (N - k - 1) 7~x~ - (13)
vertices, they must be of the same degree, k *.
We now prove our assertionthat Therefore:

ll(Gl (k, >N)) = MGg(k2, N)) 3 (7) PF A(G$)P2 = A(G2) f (N - k - 1) l~x~


which, by virtue of the above, we may now write more
- A(G+(N-k- l)ljvxN
simp!y as
A(Gf (k>) = h(Gg (k)) _ hf 0
G3
= AP
2 (14)
iet PI transform A(Gl) to diagonal form - i.e.
0 vN
Al 0 1 1
Pi1 A(Gl)Pl= A(G1) = x2 _ - (9) =, A(Gf) = A(G$) . (1%
0 - - x,v
i 1 We have thus proved that
Now
A( = A( * %Gf(k)) = A(G%B 2 (16)
A(Gf) = A(G1) f (N - k - 1) $,,xN (10) which means that if there exists a pair of non-isomor-
(where lNx. is the unit matrix of dimensionN). phic, isospectrd, regular graphs, then A(G)UA(Gp)
Thus: cannot give a unique characterisation of any arbitrary,
simple graph G.
Pi1 A(G = A(G1) + (N - k - 1) l~x~

A? 0
4. A counter-example: two isospectral, non-isomorphic,
=I (10
Y? RgulargraPh
--
I 0 - % I
In quite another context 1131, Hoffman and Ray-
Chaudhurihad occasion to citejust such a pair of non-iso-
Similarly, let Pz transform A(G2) to diagonal form;
then morphic, regulargraphs. We exhibit them in fig. 2, as
@P& Gl ami G2 **. Both graphs are of degree four
(k = 4) on twelve ve,-tces (N = 12). Their common spec-
* A referee has pointed out that this same COnClUdon ah fo!-
trum (which, it may be noted in passing, consists en-
IOWS from the fact that the coefticient, 02, ofxNw2 ti the
tirely of inregraleigenvalues- cf. ref. [ 141) is cal-
characteristic polynomial of a given molecalar~ph is
numericaUy equal to the number of bonds (edges) in that culated to be
graph [11,12,31. If two~phs areisospectral, theymust
havethesamecharacteristic
goiynomial,hencethe same02 ** As the refereehaspointedout, despitethewayin which
and thus, by the above observation, the same number of iT&2 has been presented, the graph Gt is actually planar, for
edges; if, in addition, the two graphs in question a~ regular, it can be redrawnwithoutany crossing of edges; it does in
it follows that they must therefore have the same degree, k_ fact represent a cub-octahedron.

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Volume 59, number2 CH~ICAL PHYSICSLETTERS 15 November1978

QA(Gp) = A(G)Q _ 09)


We thus obtain the following theorem; its proof is
directly andogous to that of the correspondingtheorem,
due to Mowshowitz [15], for the pordinary) spec-
trum of G, but, for completeness here, we present the
details.
l7zeorem 2.- If all the regulareigenvaluesof G are dis-
tinct, every non-trivialautomorphism of G has order 2.
(a) pioo~? Since A(GP) is a real-symmetricmatrix, and all
its eigenvaiuesare assumed to be distinct, it may be
diagonahsedby an ortf-rogonal matrix, S, so that
A(Gp) = SDS-
(m
= SDS7 ,

where the regulareigenvahresof G are the distinct diagon


entries of D. If the permutation matrix Q corresponds
to an automorphism of G then
Fig. 2. Two ncn-isomorphic,regular
graphson twelvevertices; QSDSi = SDSTQ ,
(a) Gr {above),@) Cs (below). (21)
whence

A(G1) = A(G2? RD=DR, (22)


where
= (4,2,2,2,0,0,0,-2,-2,-2,-2,-23 (171
R=S+QS.
For both Cl and G2, iV - k - 1 = 7; therefore,
Since R commutes with D, the former must be a real,
A(Gp) = A(G$)
diqonal matrix; therefore, since S and Q are o&hog-
onaI matrices, so is R, and it follows that each of the
diagonal elements of R is 21. This means that
Hence, A(G)UA(GO) does not distinguishthe regu- 1=R2=SfQ2S
, (2%
lar graph G, in fig. 2 from its regular,non-isomorphic,
isospectralpartner G2_ whence
Q2=1, (24)
5. The relevanceof the regulz spectrum to tie i.e. Q has order 2. Hence, the theorem is proved.
automorphism group of a graph c%roZ&~ry_- For such G, the automorphism group is
abehan.
In the case of asmolecular graph, there is often in-
terest, from a chemical point of view, in the amount of
symmetry it contains. This is made preciseby the graphs 6. Conchiing remarks
automorphism group, F(G) (see, fcr example, ref.
[lS J )_ The regularspectrum of such a graph provides Even though it is obvious that, for irregulargraphs,
information about I(G) since a vertex-permutationof the family A(G)UA(Gp) will have a greaterprob-
G is an automorphism if and only if the corresponding ability, in any given case, of being more discriminating
permutation-matrix, 0, commutes with +&erow-regu- than A(G) alone, we have shown that A(G)UA(GP)
Iar matrix, A(GP), of G: does not in generaldetermine the isomorphismclassof

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Volume 59, numbe: 2 CHEMICAL PHYSICS LETTERS 15 November 1978

a graph G. It therefore remains an open specuIation as References


to whether, by judiciously adding to A(G)UA(G)
other appropriate isomorphism-invariants of a chemi- [ 11 F. Harary, Graph theory (Addiso=We.sIey, Readin8* (1969)
cal graph G, it might st.iUbt possible to fmd a set of (9-l L. Collatz and U. Sinogowitz, Abh. Math. Sem. Univ.
Hamburg 21(1957) 63_
such invariants which den determine the isomorphism
[31 D. Cvetkovi& Grduhs and their suectrz Publications de
cIass of G_ The referee of this pa?er has invited the h Faculte d&&otechnique dd lUniiersit6 5 Belgrade
authors to specuIate also that if(or when) this problem Sirie: Mathimatiques et Physiques, No. 354-356 (1971).
of distinguishing non-isomorphic, isospectral graphs is 141 I. Gutman and N. TrinajstiE, Forts&r_ Chem. Forsch. 42
resolvedt it may weli yield fit for special cases such (1923) 49.
as, for exarnple,re&ar isospectral-graphs, and that, t51 T. ZivkoviE, N. TrinajstiS and hf. Ran&, Mol. Phys. 30
(1975) 517_
consequently, continuing the search for conditions
[61 CA. CouIson, B-OLeary ad R-B. XfaBion. Hiickel
which would effect a distinction between non-iso- theory for organic chemists (Academic Press, New York,
morphic isospectral-ggphs of specific types (bipartite, 1978).
those having the same valencydistrioution, etc.) may, 171 D.A_ WaUer, Atti dei Convegni Lincei, 17, Proceedings of
the CoIIoquio Lnternatzionale stie Teorie Combinatorie,
despite the counter example we have discussed here, be
Rome (1973) (ii English), Accademia Natzionale dei
a fruitfu! line of future research. Lincei, 1976, Tomo I, ~~-313-320;
181 DA_ WaUer, Combinatorics, Proceedings of the British
Combinatorial Conference, 1973, Londonltlathematical-
Society Lecture-Note Series, 13 (Cambridge Univ. Press,
London, 1974) pp- 177-183.
Acknowledgement [91 R-B. Ma&on, Chem. Phyr Letters 36 (1975) 170.
llOl F.R. Gantmacher, The theory of matrices, Vol. 2 (Chelsea,
New York, 1960), pp_ 53-66.
We are indebted to the London Sorough of Harrow
llll CA. Coulson, Proc. Cambridge Phil. Sot. 46 (1950) 202.
(M J.R.) and the Governing Body of Christ Church,
1121 H. Sachs, Publ. Math. (Debrecen) 9 (1962) 270.
Oxford (R.BM_) for financial support. M.J.R. and [131 A.J. Hoffm_an and C-K. RayKhaudhuri, Trans. Am.
RAM are also grateful to Dr_ MS. ChiId who kindly Math. Sot. 116 (1965) 238.
made avaiIable facilities in the Department of Theo- 1141 D. Cvctkovic, I. Gutman and N. Trinajstie. Chem. Phyz
retical Chemistry, University of Oxford. M J-R_ and Letters 29 (1974) 65.
1151 A_ hi owshowitz, in: Proof techniques in graph theory,
R_B_M. sadly record here the sudden death of D.A.W.
ed. F. Harary (Academic Press, New York, 1969) pp_
since the originaI submission of this manuscript. 109-110.

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