Computational Material Chemistry. Kaito Takahashi Institute of Atomic and Molecular Sciences,
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1 Coputatoal ateal Chesty Kato Takahash sttute of Atoc ad olecula Sceces
2 A Udestad the basc theoy behd quatu chesty calculato Lea ug quatu chesty poga Udestad what the output s sayg Get a feg of what ethod to use fo what poble
3 Gadg Oal Pesetato (0-5 utes) by studets class: 50% (of whch class evaluato s half) epot o the calculato that they pefoed ad copae wth expeet f avalable 5% Quz/oewok :5% 3
4 Schedule. Bo Oppehee Appoxato LCAO + calculato. hoouclea ad heteouclea datoc olecule estcted atee Fock. 3. Uestcted atee Fock ootha quato Bass Set Gaussa Calculato put/stuctue optzato. 4. Potetal egy Suface Bae Tasto State. 4
5 Schedule 5. lecto coato (DFT P QCSD CCSD CASSCF C G G3) 6. Vbatoal Spectoscopy lectoc Spectoscopy 7. Foce fd paaetzato teolecula potetal 8. olecula dyacs sulato of lqud 5
6 Questos? What gade ae you ad what lab ae you. Why dd you take ths class. 6
7 What ca we calculate wth quatu chesty packages? 7
8 Udestadg etal Suface Bdg uch salle tha Gas phase 534. ev lsso et al. Scece (03) 8
9 Oxyge educto eacto (O) ydoge Fu Cls Aode: = ( + + e - ) Cathode: ( + + e - ) + ½ O = O Slow ketcs of the O occug at the cathode. e - e - + O eed a bette etal tha Pt s alloyg the aswe? Aode Cathode lectolyte equeets: (a) low cost (b) hgh effcecy ad (c) duablty. 9
10 Why etal sufaces? etal sufaces fucto as catalysts Sabate pcple: optu catalyst ust have teedate affty fo eactats 0
11 Oxyge educto eacto (O) ( + + e - ) + ½ O O echas (teedates ate Deteg Steps) Suf. Sc. 60 (008) L89-L94 O pue etals (Pt): : bdg to suface Depedg o the codto dffeet echass doate
12 Co 30% xaple OL: Octahedal-lke : d-laye oolaye 3: 3d-laye oolaye DT: Double-tagle PC: Patally clusteg SC: Scatteed
13 O teedates echas T B CP FCC Top: T Bdge: B CP ollow: CP FCC ollow: FCC O Thee ae two teedates: O ad O. 3
14 O teedates echas OO vbatoal fequecy: (c - ) all Postve. OO OO: ew Fdg O+O O O+ O 4
15 Fee egy Daga path At equlbu potetal U =.3 (V) T = 300 (K) pessue P = (ba) p = 0. Fee eegy ΔG calculatos take to accout eacto eegy zeo pot eegy ad etopy chage fo DFT esults (Coputatoal ethods). Path ghest theodyac bae locates the fst hydogeato. efeece fo Pt ad Pd: J. Che. Theoy Coput. (006)
16 Fee egy Daga path 3 efeece fo Pt Pd: Suf. Sc. 60 (008) L89-L94. ghest theodyac bae also locates the fst hydogeato. 6
17 Bo-Oppehee Appoxato Kato Takahash 7
18 Potes olecules O You always wte whee the ucleus s but you eve wte the ectos o the ectos ae wtte as a le!!! YOU A ALADY ASSUG BO-OPP APPOXATO 8
19 Atos vs olecules Sple case : Datoc olecules O F Cl Cl oe Coplex: Tatoc olecules O CO O O O C O O O C Why gaphee lke stuctue s see fo cabo but ot toge? Whch stuctue s the ost lky? 9
20 Full Poble V V T e j j J J J Z Z Z e V 0 4 Z Y X z y x z y x z y x e z y e x e e Z Y e e X 0
21 Atoc Uts Fo quatu systes such as ectos ad olecules t s ease to use uts that ft the=atoc UT Use ass of ecto (ot kg) Use chage of ecto (ot coulob) Use hba fo agula oetu (ot kg s - ) Use 4 0 fo pettvty (ot C s kg - -3 )
22 Bo-Oppehee Appoxato wods ass of ecto vesus ass of ucleus <<< 830 (at least) ecto oves uch faste tha ucleus so ecto ca statly adjust to chage uclea coodate so ucleus oves a aveage fd ade up by the ectos At a gve value fo the uclea geoety thee exst a wl defed ectoc state dstbuto ad egy Ths ectoc state depeds o posto of ucleus but ot o the oetu
23 BO Appoxato 0 V V T e 3 Bo-Oppehee Appoxato goe oadabatc couplg 0 eal poble: ucleus ecto poble Solve the ectoc state at fxed uclea geoety ay uclea geoetes: adabatc potetal eegy suface Quatu chesty Quatu Dyacs (Vbatoal Schoedge q) Classcal olecula Dyacs Statstcal odg
24 BO Appoxato equato e T V T T V T V T T V V T 0 0 d 0 t Coeffce xpaso 4
25 BO Appoxato d T d T d d 0 0 d T 5 ultply the tegate wth
26 BO Appoxato 3 d 0 d d T dx x x dx x x x x x x Usg Ba-Ket otato 6 eebe d
27 BO Appoxato 4 d d d d 7 Dvde tegato to dffeet pats
28 BO Appoxato C d T C C 0 8 Bg all the thgs togethe Collect the pats othe tha total eegy
29 BO Appoxato 6 Bo-Oppehee Appoxato: goe all C 0 uclea wavefucto s gve by the expaso coeffcet! V v v The potetal eegy that the ucleus fes V() s the eegy of the ecto () at that geoety! You have sepaated the oto of the ecto ad ucleus. 9
30 Cocluso of Bo-Oppehee Appoxato 0 U U U v U v ow you ca say uclea wave fucto o the -th ectoc state lecto oves so fast that t does ot cae about how fast (uch slowe copaed to ecto) the ucleus s ovg. Aothe way to cosde s whe the ecto goes fo a ceta state to aothe the ucleus does ot ove: Fack-Codo pcple. 30 v
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o-oppehee ppoato Kato Takahah toc Ut Fo quatu yte uch a ecto ad olecule t eae to ue ut that ft the=tomc UNT Ue a of ecto (ot kg) Ue chage of ecto (ot coulob) Ue hba fo agula oetu (ot kg - ) Ue 4pe 0 fo
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