Lecture 28: Heteronuclear Diatomic Molecules The material ... - Cobalt

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<strong>Heteronuclear</strong> diatomic molecules Linear variation theoryWe have derived :Our secular equation( αA − E ) CA + ( β− ES)CB= 0 reads( β− ES) CA + ( αB − E ) CB= 0This is a homogeneous αA-E β-ESlinear equation in theβ- ES αB- E = 0unknown C A and CBThis gives us aquadratic equation inHomogeneous eq :E from which we canA 11 x + A12y= 0determine the two rootsA21x + A22y= 0E + and E-Has only solutions ifthe secular determinants : Here E + corresponds toAA 11 A021 A 12the orbital of lower energy= and E - to the orbital of higher22 energy
<strong>Heteronuclear</strong> diatomic molecules Linear variation theoryA substitution of E = E intothe secular equation +( αA − E ) CA + ( β− ES)CB= 0( β− ES) C + ( α − E ) C = 0A B Baffords the coefficientsC+and CAB +We thus obtain theorbitalψ = C+ ψ + C+ ψ+withA A B Benergy E+A substitution of E = E intothe secular equation -( αA − E) CA + ( β− ES)CB= 0( β− ES) C + ( α − E)C = 0A B Baffords the coefficientsC-and CAWe thus obtain theorbitalψ = C−ψ + C−ψ-withB -A A B Benergy E-
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Page 3 and 4: Heteronuclear diatomic moleculesIn
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Page 18 and 19: diatomic moleculesHeteronuclearα B
Page 22 and 23: Molecular Orbital Theory Diatomics
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Page 26 and 27: Heteronucleardiatomic molecules1π
Page 28: What you should learn from this lec

Lecture 28: Heteronuclear Diatomic Molecules The material ... - Cobalt

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