220 CHAPTER 17 Determinants ‘You probably learned about determinants in high school, where you used them to solve m linear algebraic equations in n unknowns. Although this application of determinants is useful ifn, the number of equations, isnot very large, itis nota very useful method ifn is large. Ifthis were the only use of determinants, they would not be discussed in all applied mathematics books. It turns out that determinants arise naturally inthe study of matrices, which have a multitude of applications in physical problems. To this end, then, we discuss some basic properties of determinants in this chapter. 17.1 Definition of a Determinant Many problems in physical chemistry involve n linear algebraic equations in m un- knowns. Such equations ean be solved by means of determinants, which we discuss in this chapter. Consider the pair of linear algebraic equations ayxtany =a, yx + any = de If'we multiply the first of these equations by daa and the second by a2 and then subtract, we obtain amy (ana — a12021)x = dian ~ arr fad ay.az2 — arzat (7a)Chapter 17: Determinants Similarly, if we multiply the first by az, and the second by ay, and then subtract, we get a — aids 73 ay@z ~ 412421 4 Notice that the denominators in both Equations 17.2 and 17.3 are the same. We represent ay,az2 — aizda1 by the quantity ja 42 |, whichis called a 2 2 determinant. The reason for introducing tis notation is that it realy generalizes to the treatment ofn linear algebraic equations in unknowns. Generally an n determinant is a square array of n? elements arranged in n rows and n columns. A 3 x 3 determinant is given by jan an ay an a3 an as: a2 an (We shall prove this soon.) Notice thatthe element ai occurs atthe intersection of the ith row and the jth column. Equation 17-4 and the corresponding equations for evaluating higher-order determinants can be obtained in a systematic manner. Frst we define a cofactor. ‘The cofactor, Ay, of an element a isan (n ~ 1) x (n ~ 1) determinant obtained by deleting the ‘th row and the jth column, multiplied by (—1)'*. For example, ‘As the cofactor of element a2 of ayia2zays + anianais + ai2dasds1 ory asians ~ aa ay20 ~ aanay ay aa ay D=|a a2 an Ja) ap ax is Ag =n? |% a, ax | exampue 27-2 Evaluate the cofactor of each of the first-row elements in 2-1 1 p=|0 3 -1 2-201 SOLUTION: The cofactor of ays is eene| & Av =n} > The cofactor of ay is ° Ane? a= (|) 221,and the cofactor of ay3 is dealt We can use cofactors to evaluate determinants, The value of the 3 x 3 deter- ‘minant in Equation 17.4 can be obtained from the formula Jen aa a 21 On an leer ages Au bande +anAn (7s) ‘Thus, the value of D in Example 17-1 is D=QXKN)+CD-D+M-O “Equation 17.5 is an expansion in cofactors about the first row. —————— * EXAMPLE 17-2 Evaluate D in Example 17-1 by expanding in terms of the first column of elements instead of the first row. SOLUTION: We shall use the formula D=ayAn tana + aiAsi ‘The various cofactors are —y| 3 7 auecy| 5 |=! an =0'|7) a1 = and and so D= 2X1) + OM-1) + 2X2) Notice that we obtained the same answer for D as we did in Example 17-1. ‘This result illustrates the general fact that a determinant may be evaluated by expanding in terms ofthe cofactors of the elements of any row or any column. IfChapter 47: Determinants 223 we choose the second row of D, then we obiain A 1 21 2 s p=o-w |) j|+@cn'| ||+enen'|} Although we have discussed only 3 x 3 determinants, the procedure is readily extended to determinants of any order. -——— EXAMPLE 17. ‘The following determinantal equation arises in the Hiickel molecular orbital theory of butadiene: x 1 0 loo Expand this determinantal equation into a quartic equation for x. 0 1 x 1 SOLUTION: Expand about the first row of elements to obtain x10) jr to ailox . Ox 0 q Olek Olkx Now expand about the first column ofeach ofthe 3x 3 determinants obtain ea 1 ol ale coat a exo} fof | 4 or aha? 1) x00) Cy? - 1) =0 j or -3P+1=0 Because we can choose any row or column to expand the determinant, it is easiest to take the one with the most zeros. 17.2 Some Properties of Determinants ‘A number of properties of determinants are useful to know: 1. The value of a determinant is unchanged if the rows are made into columns in the same order; in other words, first row becomes first column,224 Chapter 17: Determinants second row becomes second column, and so on. For example, jr -a3 =|2 01 2 i \s -1 2] 1 10 -1 31 2 Notice that these two determinants are related by flipping across the diagonal. 2, Ifany two rows or columns are the same, the value of the determinant is zero, For example, 3, Ifany two rows or columns are interchanged, the sign of the determinant changes. For example, 31 1. 3.-st) 64 5 4-6 5 J}1a-2] [2 1 2 4, Irevery element in a row or column is multiplied by a factor k, the value] ofthe determinant is multiplied by k. For example, 68 3 4) J-1 2]7?]-1 2] 5. Ifany row or column is written as the sum or difference of two or more terms, the determinant can be written as the sum or difference of two or J ‘more determinants according o aytay ay as) jan an as| lai a ea) 4 a, an a ay ax 433) ay tai, an For example, 33 241 3)_] 2 3}, ft 3 2 6/=|-2+4 6|~|-2 6\*l4 6| 6. The value of a determinant is unchanged if one row or column is added or subtracted to another, as in Ce Ce a, ay tan a2 as ay tan an a3) a) For example, jt - 3) fo -1 3] jo - 3) 402 0 2\=|4 02 hho zal fs 2 |e 2 al‘Chapter 17: Determinants 225 In the first case we added column 2 to column 1, and in the second case we added row 2 to row 3. This procedure may be repeated m times to obtain : ay an ay) fan tna ap an 4 Jay a2 a|=)a+nan a2 a 176) 4 7 Jax an an] |an-tnay a2 a a This result is easy to prove: % j aytnaz an ay) fan az ay an ai ' ay tman a2 ax} =|a21 22 a23| +7 a a3 3 }a3) max. a2 ayy) fas a ass 32 ay y a an an =lon an an|+0 Jas) an ay where we used rule 5 to write the first line, The second determinant on the right side equals zero because two columns are the same, | 17.3 Cramer's Rule We provided the above niles because simultaneous linear algebraic equations can be solved in terms of determinants, For simplicity, we shall consider only @pair of equations, but the final result is easy to generalize. Consider the two equations a; ; aux tary ar ax + any fd = dy = 0, the equations are said to be homogeneous. Otherwise, they are called nonhomogeneous. Let's assume at first that they are nonhomogeneous. The determinant ofthe coefficients of x and y is Jay are Jay) ax According to rule 4, faux az ax ae Furthermore, according to rule 6, aux tary a2] _ py 78) ax tary a If we substitute Equation 17.7 into Equation 17.8, then we have xD an I’ anChapter 17: Determinants Solving for x gives a a2 dy da ay an Similarly, we get jay di laa} (17.10) ay an Notice that Equations 17.9 and 17.10 are identical to Equations 17.2 and 17.3. ‘The solution for x and y in terms of determinants is called Cramer's rule. Note that the determinant in the numerator is obtained by replacing the column in D that is associated with the unknown quantity with the column associated with the right sides of Equations 17.7. | | EXAMPLE 17-4 Solve the equations SOLUTION: ‘This result is readily extended to more than two simultaneous equations. EXAMPLE 17-5 Solve the equations xtyten2 xtly-2117: Determinants SOLUTION: The extension of Equations 17.9 and 17.10 is j2a y 1-1 a 32 -1\_9 is easy touse for2 «2 and 3 x 3 systems of equations, {ficult to implement as the system of equations gets ternative method in Chapter 23 that is easier to use [Although Cramer's rule i gets increasingly more di ger. We shall present an al pr large systems of equations ‘What happens if d) = d; = 0 in Equation ‘ich is an obvious solution, called trivial solution. The only way wwe could obtain a nontrivial solution for a set of homogeneous equations is for the denominator in Equations 17.9 and 17.10 to be zero, or for i on 0 a7 a a that we should emphasize it: 17.77 In that case, we find that D= ‘This is an important enough result t 'A homogenous system of linear algebraic equations has a nontrivial ‘solution only if the determinant of the coefficients is equal to zero, Indiscussing Hiickel molecular orbital theory, we shall meet equations such as cy(Hyy ~ ES) + e2Hi2 ~ ES) = 0 and ESn)=0 ex(Hia — ESi2) + 227228 ‘Chapter 17: Determinants where the Hi and Sij are known quantities and cy, 2, and E are to be determined. ‘We can appeal to Equation 17.11, which says that for a nontrivial solution (in other words, one for which both cy and c) are not equal to zero) to exist, we must have Hy - ES Ha ~ ESn 7.12) Ha ES Hn -ESn|~° a When this determinant is expanded, we obtain a quadratic equation in E, yielding two roots, The determinant in Equation 17.12 is called a secular determinant, and Equation 17.12 itself constitutes a secular determinantal equation. ee exwrtes7-0 Finn rot ofthe date gion 3 ce SOLUTION: Expand the determinant to obtain (2—4)(4— 2) —9 = 22 — 6 — 1 = 0. The two roots are 6, vO 272 ‘Although we considered only two simultaneous homogeneous algebraic equa- tions, Equation 17.11 is readily extended to any number. Problems 17-1, Bvaluate the determinant jrrd pela 3 2| f201 ‘Ad column 2to column 1 to get sad gape 201 and evaluate it, Compare your result with the value of D. Now add ow 2t0 row Lof Dto get 143! -1 3 2| }201 and evaluate it. Compare your result with the value of D aboveChapter 17: Determinants, 228 172. 13, 14. Interchange columns | and 3 in D in Problem 17-1 and evaluate the resulting determinant. Compare your result withthe value of D. Interchange ows 1 and 2 and do the same. Evaluate j2-1 1 p=\o 3 -1| 2-201 Evaluate the determinant [2 6 4 pe|2 4-2 Ja -3 4 Can you determine its value by inspection?” What about 26 1 pal-4 42 J23 Starting with Din Problem 17-1, add two tes the third row to he second row and evaluate the resulting determinant Evaluate [1 sinx cos | Da=|0 cosx —sinx lo sine —coes] “The following determinantal equation arises in the Hckel molecular orbital theory of atrimethylenemethane molecule: jet ay ' bas o ‘Determine the values of x that satisfy this equation. “The following determinantal equation arses in the Hickel molecular orbital theory of @ cyclobutadiene molecule: ‘Determine the values of x that satisfy tis equation.230 175. 17-10. Well 112. 17-13. 44, Is. 17-16. Chapter 17: Determinants “The following determinant arises in the Hckel molecular orbital theory of benzene molecule: : iF 10001 Te 1000 j : pelo tz boo i oolx 10 ; io 0 feet E 10001 x | Determine the values of x that satisfy this equation. ‘Show that cos ~sind 0 j sind cos@ 0|=1 poeta Find the three roots ofthe determinant equation ° Solve the following set of equations using Cramer's rule: xty=2 3x -2y Solve the following set of equations using Cramer’ rule 3 x4dy 432-5 ax-3yten-14 aetyteel Determine the values of for which the following equations have a nontrivial solution xe tata=0 atxato=0 q qtr te=0 atatxa=0 Use Cramer's rule to solve x42ye3 aetdy=1 What went wrong here? Why? For what values of & do the following equations have a nontrivial solution? xtyshe oxtyehy