C n π/n σ S n π/n v h N tc C S S S S S S S S S S S S S σ v S C σ v C σ v S. O. C / 8
Grou ABCABC EAAEA E AA - A- AE A - N C v EC C σ v σ v σ v 6 C C σ v σ v σ v X X A X - AXB B A B A B B A A C B C A B... σ v σ v / 8
Shönfls C n D n C nv C nh D nh D n S n TT h T OO h D h C v T O h C s C C S n D nh D n D n C nh C nv C n D h C v T O h C s C C S n D nh D n D n C nh C nv C n C v C C n D h C v D nh D n D n, C nh C nv C n S n C s C C S n C n σ D nh D n D n C nh C nv C n S n C s C C C D nh D n D n C nh C nv C n C C σ h D nh σ D n D n σ h C nh σ v C nv C n. OC PF 5. / 8
/ 8 C v Γ Γ Mullkn charactr C v C v E C C σv σ v σ v Γ. OC PF 5 AXA BA EA X - AXB X - XE B X X - C v Γ E C C σ v σ v σ v '' ' v v v C C E σ σ σ E C C v σ ' v σ ' ' v σ Γ Γ Γ X X
5 Cv E C C σ v σ v σ v Γ Γ - - - Γ - - Γ ΓΓ Γ Γ Γ Γ n l h n n l l l K l h [ χ Rk ] h k h h χ Rk χ j Rk j k C v 5 C C σ v σ v σ v 6 - - 6 ---. OC PF 5 5 5 / 8
6 Mullkn. A or B A B C D σ. E T. σ h. g u Mullkn AB E TF C n C σ v σ v σ A B u 6 / 8
7 Γ a Γ a Γ La Γ n n h a gkχ Rk χ R h k h g k R k χ R k R k χrr C v C v, E C σ v A A - E - C v, E C σ v Γ A a{ }/6 A a{ -}/6 E a{ - }/6 ΓA E C v E C σ v A, A - R E -,,R,R -,, Γ A,, R,,,. OC PF 5. 7 / 8
8 Γ Γ j Γ Γ j Γ Γ j k χ k χ k ' χ k χ jk Γ Γ nl Γ l C v l C v E C σ v A A - E - A A - A A E - E A E - E A A E - E E E A A E τ a b Γ Γ j Γ Γ j ψ ψ τ ψ ψ j j. C v A A B EA EB EE. D 6h A g B g A u A u E g B g A u E u 8 / 8
9 LCAO n MO ψ c c L c n n Schröngr ψ Eψ, S j τ j E ψψ τ ψ * ψ τ c E/ c τ τ j j n ES ES K ES n n ES ES K ES n K K K K n n nn ES ES K ES n n nn. Schröngr ückl j j jτ Sj jτ δ j E E K n K K K K n n K K nn n E E j. ückl 9 / 8
N MO N C v N s s C v E C σ v A, A - R E -,,R,R -,, N Γ A E N s N A N A N N E v v Γs s s A E A E s v A c s s s E E c s /s / s c s -s c A ψ / / s s s s N N E ψ /6 / s s -s ψ / / s s N N MO smmtr-aat lnar conbnaton, SLAC. c c c / 8
SLAC A E s ψ ψ ψ s α s E β α E β ψ β β α E α E β ψ β α E α E β ψ β α E α β j A Ψ c s N c N c / / s s s E Ψ c N c 5 /6 / s s -s Ψ c 6 N c 7 / / s s A : * E: *, * A : E:, E:, A : A : A :s E:, A : s AO of N MO AO of. PF 5 / 8
. ML 6. σ L M ϕ ϕ ϕ ϕ ϕ 5 ϕ 6 L M.. 5. 6. LCAO 7. s,, L ϕ ϕ ϕ ϕ ϕ 5 ϕ 6,, σ σ 5 M 6 O h O h E 8C 6C 6C C 6S 8S 6 6 A g A g - - - - E g - -, T g - - - - R, R, R T g - - - -,, A u - - - - - A u - - - - - E u - - - T u - - - -,, T u - - - - / 8
/ 8 O h σ s ΓσA g E g T u O h s g A s g E g T u T MO O h E 8C 6C 6C C 6S 8S 6 σ h 6σ Γ 6 tc C C E,,,
/ 8 ML 6 O h MO s σ ΓsσA g E g T u ΓσA g E g T u π ΓπT g T g T u T u SLAC SLAC T g s Ag Eg Eg Tu Tu Tu s -E Ag -E -E 5 6 Eg -E 5 6 5 5 5-E 56 Eg 6 6 56 6-E 7-E 78 79 7 7 7 Tu 78 8-E 89 8 8 8 79 89 9-E 9 9 9 Tu 7 8 9 -E 7 8 9 -E Tu 7 8 9 -E {} g A A s or s g 6 5 6 ψ g E E g mtal 6 5 ψ u T T u 6 5 mtal ψ g T T g 6 5 6 5 mtal ψ
5 66 snglt MO oublt MO trlt MO MO T g MO ML 6 σmo :T u T u A g s:a g E g :E g :T g T g E g A g T u E g T u A g AO of Mtal MO AO of Lgan O h σ O h E 8C 6C 6C C 6S 8S 6 σ h 6σ Γ - O h E 8C 6C 6C C 6S 8S 6 h 6 Γ - 5 M 6 T g - - - - T g - - - - T u - - - - T u - - - - T g T g T u T u - 5 / 8
6 ΓπT g T g T u T u t g,, T g t u,, T u t g t u π MO σ ML 6 MO :T g T u :T g T g T u T u T g T u T u T g T g AO of Mtal MO AO of Lgan π t g T g T u π OO - tc π COCN - tc T g : g E g : g E g t g T g :t g t g :t g T g AO of Mtal MO AO of Lgan T g AO of Mtal MO AO of Lgan 6 / 8
7 T T E 8C C 6S 6σ h A, A - - E - - -, - T - - R, R, R T - -,,,, L M L L σ E, C, C, L tc T E 8C C 6S 6σ Γσ T E 8C 6C 6S 6σ Γσ A T - - A T ΓσA T π ΓπET T A s E - T T 7 / 8
8 / 8 8 ML T MO s σ ΓsσA T ΓσA T π ΓπET T SLAC {} mtal A s or s A ψ E E mtal ψ mtal T T ψ σ g T T mtal π ψ MO :E :T s:a :T A T T T T A A g T g ML σmo AO of Mtal MO AO of Lgan T T :T T ML MO AO of Mtal MO AO of Lgan :T T T T T T :E E s:a E E
9 V --V -5-V Q Q ψ ' rψ τ ΓΨΓΓΨ Q ΓΨΓΓΨ Laort ΓΨ ΓΨ g u n g vbronc coulng Q ψ ' r ψ τ ψ ' ψ ' r ψ ψ τ v v ΓΨ ΓΨ ΓΨ ΓΓΨ v Q Q ψ ' rψ τ ψ ' ψ τ s s ψ ' ψ ' r ψ ψ ψ ' ψ v ' r ψ ψ v v v τ τ ψ ' ψ ' ψ ' r ψ ψ ψ τ v s v s ψ s ' ψ sjτ δ j vbronc coulng T u T u 9 / 8
[CoN 6 ] Ψ A g S T g T g S r,,t u AB 6 A g E g T u T g T u T g ΓΨ ΓrΓΨ T g T u A g T g T u A u E u T u T u T u T u A g T g T u T u T g ΓΨ ΓrΓΨ T g T u A g T g T u A u E u T u T u T u T u A g T g / 8
l s l l l h s s s h l mh s m s h l,,, s / m l, l m ±/ s l l l s S s J L S L L l s S s J L S l L l l, l l s S s s, s s m M L m m J L S, L S M S m M J M L M S l, l L, L ± / S, S M J, J LS λls JLS S L L 5 6 S P D F G I J. S. L. J L - S L S / 8
/ 8 Paul Fun Ll l S G Ll l S F Ll l S D Ll l S P Ll l S S F 8 O h cos,,, θ θ θ m lm nl lm nl nlm P r R Y r R r Φ Ψ O O h O ω R ω ω ω Φ Φ m m R 5 m,,,-,- 5 ω ω ω ω ω χ, 9 D, 8 F, P, G, D, S, 7 F, P,, G, F, D, P, 6 5 D,, G, F, D, P, I, G, F, D, S 6 S, G, F, D, P, I,, G, F, D, P, S ϖ ϖ ϖ ϖ ω ω ω ω π θ θ θ cos,,, m m lm nl m P r R Y r R r Ψ
lω l ω lω χ ω K sn l ω l lω ω j j ω sn O χc ωπ χc - ωπ/ O A E 6C C 8C 6C χc - ωπ/ A - - E - - -, - T - -,, T - -,, O E 6C C 8C 6C Γ 5 - - Γ ET O h O g Γ,O h E g T g O C C C C 5 C 6 s - cos6 - - f - - -cos6 - g - - h - - - - cos6 O E C C C s A - T 5 - - ET f 7 - - A T T g 9 A ET T h - - ET T - A A ET T f O A T T O h T O h T s A g A T u T E g T g ET f A u T u T u A T T g A g E g T g T g A ET T h E u T u T u ETT A g A g E g T g T g A A ET T / 8
LS m M Φ M π M S G P D F O h A g A g E g T g T g T g E g T g A g T g T g T A A E T T T E T A T T n F D P O h D T g E g P T g S A g F T g T g A g G T g T g E g A g G t g t g g g t g t g t g A g E g T g T g t g g t g g T g T g g g g A g A g E g O h O g S O E 6C C 8C 6C A A - - E - T - - T - - T T 9 A ET T E T 6 - T T E E A A E / 8
5 m C n m! m n! n! t g 6 C 5 A g E g T g T g 5 a A g b E g c T g T g abc5 abc Paul a b c I II III II A g E g T g T g 5 / 8
6 l L sn l ω χ ω ω sn J J l J JJ /J sn[ J ' / ω π ] χ ω π K χ ω ω π sn R C m n RC m n C m n R D D E C C C C C D E R C C C C C C R C R C R C R C R D l ostal s E χj R χπj J χπ-j J m/n C n m R χmπ/nπχn-mπ/n D O O E R C C R O E R C C R C C R C C R C C R C C R 6C 6C R Γ A Γ A - - - Γ E - - Γ T - - Γ 5 T - - - Γ 6 E - - Γ 7 E - - Γ 8 G - - C C R C C R C C R C C R Γ A Γ A - - Γ B - - - Γ B - - - Γ 5 E - Γ 6 E - Γ 7 E - 6 / 8
7 O J5/ J5/ 5 sn ω sn ω χ ω ω sn ω sn E R C R C R C R χ6 χπ-6 π sn π χ π sn χπ/ χπ C R χπ/- / C R χπ/ / C R χπ O E R C C R C C R C C R C C R C C R 6C 6C R Γ A Γ A - - - Γ E - - Γ T - - Γ 5 T - - - Γ 6 E - - Γ 7 E - - Γ 8 G - - D 5/ 6-6 ΓJ5/Γ 7 Γ 8 E G O J J A Γ J/ E Γ 6 J T Γ J/ G Γ 8 J ET Γ Γ 5 J5/ E G Γ 7 Γ 8 J A T T Γ Γ Γ 5 J7/ E E G Γ 6 Γ 7 Γ 8 J A ET T Γ Γ Γ Γ 5 J9/ E G Γ 6 Γ 8 J5 ET T Γ Γ Γ 5 J/ E E G Γ 6 Γ 7 Γ 8 J6 A A ET T Γ Γ Γ Γ Γ 5 J/ E E G Γ 6 Γ 7 Γ 8 J7 A ET T Γ Γ Γ Γ 5 J5/ E E G Γ 6 Γ 7 Γ 8 J8 A ET T Γ Γ Γ Γ 5 ΓJ7/ 7 / 8
8 non-crossng rul S A A E E A G T T A P T D E T T T T t T F A T T A E T t T Fr on Wak fl Strong fl Lmt 97 F.A.Cotton 98 99 8 / 8