On the Algebraic Formulas of Racah Coefficients. Shan-Tao Lai*, Ying-Nan Chiu Center for Chemical Dynamics and Energy ‘Transfer, Department of Chemistry, ‘The Catholic University of America, Washington, DC 20064 USA Ricardo Letelier D. Chemistry Department, Faculty Physical Sciences and Mathematics, University of Chile, Casilla 2777-Santiago, Chile Keywords Recoupling Coefficients, Racah Coefficients. * Corresponding address: Vitreous State Laboratory,Department of Physics, ‘The Catholic University of America, Washington, D.C. 20064, USA, and Depart- ment of Chemistry, Xiamen University, Xiamen, Fujian 361005, PRC, E-mail: lai@euaeduAbstract ‘We revise in detail, the algebraic manipulations leading to the reduction of fourfold index summations, that appear in the definition of Racah’s coefficients(2], to a single index summation. The connection of this method and the calculation of Wigner's 9-j symbols and Wigner rotation matrix elements is also shown,Introduction In angular momentum theory the coupling and recoupling of angular momen- tum vectors involve summation over many indices and products of many factorial terms or binomial coefficients (1-9], which are usually tedious and difficult to carry out, In his famous papers on the calculation of coupling and recoupling coefficients, Racah [1, 2] was able to reduce a four — indices summation to a one — index summation and thus, introducing an enormous simplification in the algebra that is quite involving. In the Appendix B of Racah’s paper {2}, the de- tails of the derivation processes are extremely condensed and therefore hard to follow. Similar situation, but with a greater amount of algebraic details, we find in the derivations shown in Biedenharn and Louck’s monograph [5]. Since such, detailed procedures are useful for better a understanding of the algebra involving the calculation of coupling and recoupling coefficients, in this note we want to show, in a step by step procedure, very close derivations of the equalities which have been obtained by Racah in the Appendix B. This article may prove useful for graduate student interested in the theory of angular momentum. We also show the connection between the Racah’s coefficients and the Wigner 9 —j symbols{6, 10] and terms involving summation Wigner rotation matrix clements{L1, 12], which represents an alternative way of evaluating these elements. The addition theorem of binomial coefficients We start with a very basic and useful relationships. From the identity (a-+6)®(a+b)Y = (a-+6)**%, @ expanding both sides of the equation in terms of binomial coefficients and grouping them by their corresponding powers of a and 6,we obtain finally the well known addition theorem of binomial coefficients BG)GR)(CP) (7) <2 If mn is negative, we then have where (3)letting 2 =a —b,y =b, and z= a—c in Bq,(0.1), we obtain y (a- (a0)! 6) + SHa—b— s)l(a—c—a(b+e—a+s)! Using Eqs.(2) and (4) we obtain the following useful three identities oes — gNle-ezt=1) Se cr GB piv osesese ©) (es)! _ = 2)t-a)! Lae ae all 7 sees ay FOS em e @ (ats)(o-s)!_ (a+d+ i)\(a—o)M(b—d)}! Lieraaaa (c+d)atb-c-d+1)! The Racah’s expressions of v(ade; 037) and W(abed; ef) In the above mentioned paper [2], Racah was able to obtain the algebraic expression of vector coupling coefficients vf abe; @y) = 5(a + 8 + 7,0) (1) . [(a@+a)a— a)l(b+ A) — AMe+ We— VI? Hatb—e—2Ma—a- 2b+ B- AMe-b+ at MMe—a— B42)! (9) and V(abeyapy) = [2FP= Mam b+ Maat d+ Vay, a), (10) (@tb+e+ Dl which is related to the Wigner coefficients by (udamamma|jajaim) = (1) "(2g + 1)"?V (jrajs mua — m). () and also XY (1 V (abe; aif — €)V (acf; -ary4)V (baf; —B8 — 8) V (cde; 75 — €) apybb wrpea-oW (abcd; ef) —priee WM abetied) (12)where W(abed; ef) is related to Wigner 6 — j symbols by a phase factor {5.2 § }-cuseiteatien, (1s) We note however, that in Racah’s definition of the W coefficients a six — index summation is involved, which is further reduced to a single index. In what follows, several equalities appearing in Appendix B of Racah’s paper will be examined and. their detailed derivation given. ‘To reduce the writing of long expressions, let R D (0! o(abesah — e)u(ac'; —o1d)u(bif; 6 — p)v(edesa6 — e) obte (4) Since each coupling coefficient must satisfy my -+ mz + my = 0, here mis are magnetic quantum numbers, we obtain § = e—a,é =~ and 6 = e— 4. ‘Therefore the five summation indices can be reduced to two indices summations. ‘Thus Eq. (14) is simplified to R= (-1)° (abe; ae — a — e)v(acf; -arya — 7) oF xu(bdf; a — ee — 77 — a)u(ede; ye — y—e). (15) Substituting Eq,(9) into Bq.(15), we obtain the second equality of Appendix B of Racah[2], namely a-> (ensteF#(20)!(a + a)M(b-+ Fe, UFe—ale—0+ d+ e— Ne— dt elitl(atc—F-Hlata—Hl 7 (f+a-%)! \(d-+e-7)! (Fra 7F Hho +d — f= wl G—ate—wlet7—)if—e—atf)l L act)! (16) Using the identity of Eq.(5), we can write the following two identities (f+a-)! G@ra- late —7—y (f-7-atifta-d-etw! wil(f-y-at+t—w)(f+a-d-e+u-w)la-tt+dte— f+u,)! (17) and (f-o+! 7 (+7-Hete—a— wi 5 (fractile +y—b-etu! Yul(f-a-ctt-u)\(f+y—b-etu-u)li(c-t+b+e—u-f+un)! (18) Substituting Bgs.(17) and (18) into (16) and letting w; = e+ f—a+t—v and 1 =v—w—c—b—e+u-+f we obtain the third equality of Appendic B given by Racah * Se MEE Moat alot em alot Mit e= 9)! arin (@+a—Dile+b—alllete-dierd—oitl(ate—f—Hi 1 “io +d— f—wlle+ f—att—viv—c—ylla—d—-etu—cta—t+o)l 1 *Gydte—u—wlv—t—w)u—w =erf+ul 1 *OFe-u-vtw-atiiy—-v+wso!’ (19) where summation over a and + can be evaluated by use of Bq.(8), thus z (a+a)!(b+e—a)! os (a-d-etu-c-ttvtallb+e—u-vtwtt—a)! (a+b+et+IMd+e—ut+ett—v)l(ut+u—w-t)! ~ (a—d—c+b+u)otdte—wtl)! J (20) and (c+ Md+e—y! _ CHdte+IMv—w)d+e-v+e)! en wietd+e—w+D! “The term (d+e — y)! was misprinted in the original paper (2) 6Substituting the above two identities into Eq.(19), we observe that Eq.(19) is reduced to a summation over four indices. This is the fourth equality appearing in Appendia B of Racah’s paper -y Et Re eran dle tb —alleto—die+d—o)h o (@te-utett-vllutv-w-2)! ul@+d—f—u(e-atf+t—vie+dte—u—wiw HH Qellatb-+e+ ic+d+e+ IMv-wld+ete-v)! (a+e- f=)! 1 ite otf tala Forwierdte-wsype ™) Using Eq,.(5) again in the above equation, we have the following two identities given in Bq. (23) and (24) (ct#d+e+t—u—o)! a+ d—F=al . (chett—b+f—vi(ct+dte—u—o)l 2 gMete+t—b-v+f—gcrdte-u-v-gle-f—c-etural _ > (ctett—b+f-wietd+e—u—o}l 2 eben b—o+f—ateit—ztalle—aib+d—f—u-atep (23) where we have used transformation q=e-+e-b—v+f—a+z,and @—t—w)late— fH! _ ullu tv — +f)! 7 LU pwoplsosw—a-c+f—pllato=F - ul(utv-w-a-c+f)! = Lycaelvlwsan e+ FealilaxonFotcay (24) where we have used transformation p= u—<. Substitution of these two identities into Eq.(22), the latter becomes a summation over sir indices, The reason by doing this is that, when we add a new summation index the new identity can cancel out two terms of the denominator of the whole 7equation and thus simplifying the evaluation. The new form of the sia indices summations, that is the fifth equality in Appendis B of Racah’s paper, is now Ire (2e)Matb+e+ Iot+d+et Il(v—w)! (eFa- ile +b—allle+e—Alle+d— oll wic+ett ctf (c+ f-—a+t—v)lwl(v—w—c—b—et+ut fy 1 1 *ype-v—b+ftz2—ajlolie—aiatc-f—t—a)l . z (25) (b+d—f c+f+a)!' where the summation over ¢ and u can be evalnated by use of Eq.(7), that is y (-I)e+ b+ f+! (et f—at+t—wit—2+eate—f—t—a)l (<1ste--=(e— b+ ale +e-v—b-a+f+z2)! (26) (a+e-f-z)\(2c—v—a)Me-b-c+f+z)! ? and ( Gabyetilatb—e- aera -e— aio pareriy =) 2 There was a z summation index missing in Racah's paper [2] 9and in consequence, the two index summations become one index summation which is the eighth equality appearing in Appendiar B in the aforementioned paper (-1)eite+ (-Ii(atb+c+d+1—z)! 241 YHMate-f-zio+d—f—\Natb—e-al 1 *@yd—e—aet eb + let} —a—dtal’ (4) where (—1)~* = (—1)*, and it can also be shown that phase factor (~1)°+/+>*4 = (-1)*+/+4+, Finally, we arrive to the Racah W coefficients W(abed; ef) = A(abe)A (ede) A(acf)A(bdf) e (IF(atb+e+d41 d ¥d—fa2)atb Tate “@¥d—e-aie+ f—e—b+ e+ F— where Alate) = (atotetl Letting a+b+e+d , then changing s into z Eq.(35) becomes W (abed; ef) = A(abe)A(cde)A(acfyA(bdf) oe (e1yetbtertt(s 4 1)1 S(atb+e+d—2z)lz—b—d— fiz 1 *Gae-d-olz—a—b—ole+ frat fy! Det fret Concluding Remarks ‘The algebra of coupling and recoupling of angular momenta is, in general, involving and somewhat tricky. The detailed derivation of the well known Racah’s formulae given above, was intended to provide easy to follow steps leading to expressions, which are not usually fully displayed in the specialized literature and which should prove useful for those who initiate teh study of angular momentum theory. 10Acknowledgments The authors wish to thank the financial aid from Fondecyt(Chile) projects N° 7000971 and N° 1000971. One of the authors (STL) is grateful to Professor P.B. Macedo and Professor I. L. Pegg for many helpful discussions, constant support and encouragement. References {1] G. Racah, Theory of Complex Specira. I, Phys. Rev. 61, 186(1942) 2] G. Racah, Theory of Complex Spectra. IT, Phys. Rev. 62, 438-462(1942) [3] R.N. Zare, Angular Momentum (John Wiley & Sons, 1988). [4] D.A. Varshalovich, A.N. Moskalev, and V.K.Khersonskii, Quantum Theory of Angular Momentum (World Scientific, 1989). {5} L.C. Biedenharn and J. D. Louck, Angular Momentum in Quantum Physics, Theory and Applications, Encyclopedia of Mathematics and its Applications, vol. 8 (Addison-Wesley Pub. Co., 1981). {6} A.P. Jucys and A. A, Bandzaitis, Theory of Angular Momentum in Quantum Mechanics (Mintns, Vilnius, 2nd edition, 1977). 7] C. C. J. Roothaan, New Algorithms for Caleulating In-j Symbols, Int. J. Quantum Chem.:Quantum Chem. Symposium 27,13-24(1993).. [8] A.R. Edmonds, Angular Momentum in Quantum Mechanics (Princeton Uni- versity Press, 2nd edition, 1960). [9] 9-7. Lai, LL. Pegg, Y. N. Chiu and V. M. Bogdan, Wigner 3-j, 6-j, 9-j Symbols and Their Numerical Bract Computations By Reduce, Derive and Maple V, (unpublished work, 1992). {10} 8.7. Lai, Y. N, Chiu and C.C.J. Roothaan, Algebraic Formulas of Wigner 9—j Coefficients, 1904. {11] S. Green and R. N. Zare, Chem.Phys. 7, 62(1975). ul(12] 8.7. Lai and Y. N. Chiu, J. Math. Phys. 30, 844-853( 1989). 12