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Molecular symmetry and spectroscopy

1st Person: Bunker, Philip R.
Additional Persons: Jensen, Per
Type of Publication: Book
Published: Ottawa : NRC Research Pr., 1998, 1998
Edition: 2. ed.
Keywords: Molekülsymmetrie / Spektroskopie
Online Access: table of contents
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020 |a 0-660-17519-3 
020 |a 9780660175195 
090 |a UM 3110 BUN 
100 1 |a Bunker, Philip R. 
245 0 0 |a Molecular symmetry and spectroscopy  |c Philip R. Bunker and Per Jensen 
250 |a 2. ed. 
260 |a Ottawa  |b NRC Research Pr.  |c 1998, 1998 
300 |a XIX, 747 S. : graph. Darst. 
653 1 1 |a Molekülsymmetrie / Spektroskopie 
700 1 |a Jensen, Per 
041 0 7 |a eng  |2 ISO 639-2 
041 0 7 |a eng   |2 other code 
996 c |a druck 
084 |a UM 3110 
991 |u http://aleph.mpg.de:80/F?func=service&doc_library=PSD01&local_base=PSD01&doc_number=000005207&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA  |3 ToC  |m Physik komplexer Syst. Dresden  |z VIEW  |q pdf 
992 |a CONTENT S FROM PR E F ACE TO EDIT I O N 1 PR E FA CE TO EDITION 2 I N TRODUCTION BIBLI OG R APH I CA L NOTES 1. THE COMPLETE NUCLEAR PERMUTATION GROUP 1.1 TH E DE FINI T I O N OF A P ER MUTATION OPERAT I O N 1. 1.1 T H E E FF ECT OF A PE R M U TAT I ON O N A FUN CTIO N 1.2 T H E S U CCESS I VE APP LI CAT I O N OF P E RMU TATIONS 1. 3 TH E D E FINITION O F A G R OUP 1 .4 T H E CO MPL ETE NUCL EA R P E R MUTAT ION (CN P) G R O UP OF A M O L EC UL E BI B LI OG RAPHI CA L OTES 2. THE COMPLETE NUCLEAR PERMUTATION I N VERSIO N GROUP 2 .1 T H E IN VERSIO N OPE R ATIO N E* A ND PARITY 2 . 2 CO MBININ G P E R MUTATIONS WIT H T H E IN VE R SIO N: TH E CN PI GRO UP 2.3 TH E D E TAI L E D E FF EC TS O F P A ND P* OPE R ATIONS 2.4 S UMM A R Y BIBLI OG R A PHI CA L OTES V II XV XVLL 1 3 5 5 8 9 14 16 1 9 2 0 20 22 25 2 7 27 VI II CO N TENT S 3. THE MOLECULAR SYMMETRY GROUP 28 3.1 PR EA MBL E 28 3.2 T H E D R AW B ACKS OF U S ING T H E C PI G R O UP 29 3.3 T H E DE FINITI O N OF THE M O L EC U L AR SY MM ET R Y ( MS ) G R OUP 33 3.4 W EA K L Y BO UND CLUSTE R MO L EC U L ES 43 3.5 TH E MS G R O UP F O R L EVE L S OF MORE T H A N O N E E L ECT R O NI C STATE 50 3.6 SU MM A R Y 51 B I B LI OG R AP HI CA L NOTES 5 1 4. ROTATION GROU PS AND POINT GROUPS 52 4.1 ROTAT I O N A L SY MM E TRY AN D TH E R O TATION GROUP 52 4.2 T H E R OTA TI O N G R O UP SY MM ET R Y O F M O L ECU L ES 55 4.3 R E A ECT I ON SYM M ET RY A ND THE POINT GROUP 56 4 .4 T H E PO IN T G ROUP SY MM ET R Y OF M O L EC U L ES 57 4. 5 R E L AT IN G R OTAT I O N G ROUP S, POINT G R O UP S A ND MS G R O UP S 58 BI BL I OG R AP HI CAL NOTES 6 4 5. REPRESENTATIONS AND CHA RA CTER TABLES 65 5.1 M AT RI CES AND M AT R I X GROUPS 65 5.2 I SOMO RPHI SM A ND FAIT H F UL REPRESENTATIONS 69 5.3 H OMO M O RPHI S M A ND UNF A I T HFUL R E P R ESE N TAT I O N S 71 5.4 EQUIVA L E NT A ND IRR E DU C IBL E REPRESE N TAT I O N S 72 5.4.1 EQU I VA L E NT R E PR ESE NTA T I ONS 72 5.4.2 IRR E DUCIB L E R E PR ESE NT ATIO N S 73 5.5 RE 
992 |a C TIO N OF A R E PR ESE NTATION 75 5.6 CO NJU GA T E E L E M E N TS AND CLAS SES 76 5.7 GROUP PROD U C TS 79 5.8 C H ARACTE R TAB L ES 8 0 5.8.1 THE C H A R ACTE R TAB L ES O F M S G R O U PS 8 1 5.8.2 THE C HARACT E R T A BL ES OF DIR ECT P R OD U CT G R O UP S 8 1 5.9 CORRE L AT I O N TAB L ES 82 5.9. 1 R EVE R SE CO R RE L AT I O N TAB L ES A ND INDUCED R E PR ESE NTATI O N S 85 BI B LI OGRAP HI CA L NOTES 89 6. THE SYMMETRY LABELIN G OF MOLECULAR 9 1 ENERGY LEVELS 6.1 A MOL EC UL AR SC HR ODI N GER E QUATION IN (X, Y , Z) COO RD I N ATES 91 6.2 TH E E FF EC T S O F NU CLEA R P E R MU T ATIO N S A N D TH E INV E RSIO N O N T H E SC HR O DINGER E QUATION 92 CONTENTS 6.2.1 ONDEGENERATE LEVELS 6.2.2 D EGE N E R ATE L EVE L S 6.3 PROJ ECTIO N OPERATO R S 6.3.1 PR O J ECT I O N OPERATORS FOR A DIR ECT P R ODUCT GROUP 6.4 THE SYMME TRY O F A PRODUCT 6.5 THE USE OF SY MM E TR Y LAB E L S A N D THE VANISHING INT EG RAL RUL E 6.6 DI AGO N A LI Z IN G TH E H A MILTONIAN MATRI X APP EN DIX 6-1: PROOF THAT T H E D[R] ARE R E PR ESE N TATIONS APP E NDIX 6-2: PROJ ECT ION O P E R ATORS APP E NDIX 6-3: ADD E NDUM TO PROB L EM 6-2 BIBLI OG RAPHICAL NOTES 7. THE MOLECULAR HAMILTONIAN AND ITS SYMMETRY IX 95 99 1 02 1 08 109 114 117 120 122 123 " 1 24 1 26 7.1 T H E M O L ECU L A R H A MILT O NI AN 126 7.2 THE F U LL SYM M ET R Y G ROUP G FULL OF THE MOL EC ULAR H AM IL TONIAN 131 7.2.1 A CT IV E AND PASSIVE TRA N SFORMATIO N S 132 7.3 SUBGROUPS O F T H E GF UL L GROUP 133 7.3.1 THE TRANSLATIONA L GROUP AND LIN EA R MOMENTUM 1 35 7.3.2 T H E R OTAT ION G R OUP K (SPAT IAL ) AND ANGU L AR MOM E NTUM 136 7.3.3 7 . 3.4 7.3.5 7.3.6 FERMI-DIRAC AND BOSE -E INSTEIN STAT I ST I CA L FORMULAS THE E L ECT RON P ER MUTATION GROUP TH E CO MPLETE NUCLEAR P E RMUTATION GRO UP T H E IN VERSIO N GROUP AND PARITY 7.4 TIME R EVE R SA L SY MM E TRY 7 .5 NEA R SYM M ET RY 7.6 DIS CUSSIO N BIBLIOGRAPHI CA L NOTES 8. NUCLEAR SPIN STATISTICS 8 .1 IN T RODUCTION 8 .2 THE CLASSIFICATION OF THE 
992 |a COMPLETE IN TERNAL WAVEF UN CT I O N 8.2. 1 US IN G THE CN PI G ROUP 8.2.2 US IN G THE MS G ROUP 138 139 140 1 4 1 141 144 145 146 14 8 148 149 149 150 8.3 T H E CLASSIFICAT I ON OF THE NUCLEA R S PIN WAVEFU N CT ION S 151 8 .4 TH E D ETE RMINATI O N OF TH E STAT I STICA L WEIGHT S 154 8.4 .1 A S IMPL E METHOD FOR D E TERMINING STAT I STICA L WEIGHT S 157 8.4.2 AN EXA MP L E: NCCN 162 8.4.3 ANOTHER EXAMP L E: 13 CSO 164 X CONTENT S 8.5 CO RR E L ATION TAB L ES WITH STAT I ST I CA L W E I G H TS ADDED APP E NDIX 8-L: T H E NCC SPECT R A BIB L I OGRAPHICA L O T ES 9. 9. 1 9.2 9.3 9.4 9.5 THE BORN-OPPENHEIMER APPROXIMATION AND THE ELECTRONIC WAVEFUNCTION T H E R OV I B R ON I C SC HR ODI N GE R E QU AT I O N TWO MET H ODS F O R C HAN G I N G COO RDIN A T ES IN A SC HR O DIN GER EQ U AT I O N 9.2. 1 M ET H OD I. US IN G T H E C H A IN RUL E 9.2.2 M E THOD II. US IN G THE PODO L S K Y TRI C K T H E B ORN-OPPE NH E IM E R AP P ROX IM ATIO N T H E E L EC TR O NI C WAVEFUN C TION S 9.4.1 M O L EC UL AR ORB I TA L S 9.4.2 E L ECT R O N S PIN A ND TH E SLATER DETERMI N A NT 9.4.3 SE LF CO N S I S T E N T FI E L D CALC UL AT I O N S 9 .4.4 CO NFI G UR AT ION IN TERACTIO N CA L C ULATI O N S 9.4 .5 E L ECTRO N PE RM UTATIO N GRO U PS A ND YOUN G TAB L EA U SUMMARY B IB L I OG RAPHI CA L NOTES 10. THE COORDINATES AND MOMENTA IN THE ROTATION- VIBRATION HAM I LTONIAN 10 .1 INTR O DU C TION 10 . 1.1 T H E EUL E R AN G L ES 1 0. 1. 2 A X I S SYS TEMS 10.1. 3 C H ANG IN G T O ROVIBRATI O N A L COORDI N ATES 10.2 TH E EC K A RT E QUATION S 1 0.2.1 A NU MER I CA L EXAMP L E IN VOLV IN G T H E EC K A R T E QUATI ONS 1 0.3 AN G UL A R MOMENT UM 10.3. 1 T H E ROV I B R ON I C ANGU L A R M O M E N T U M O P ERATO R 1 0.3.2 AN G U L A R MOM E NTUM CO MMUT AT I O N PROP ERT I ES 1 0.3.3 CO MBININ G ANG UL A R M O M E NTUM O P E R ATO R S 1 0.4 T H E N ORMAL COO RDIN ATES 10.4.1 TH E CLASSICA L VIB R A TIONAL E N E R GY 1 67 16 9 171 17 3 1 73 177 177 17 9 1 85 1 8 7 1 8 7 188 1 90 1 94 1 
992 |a 200 20 1 202 202 203 20 4 205 20 7 2 1 0 2 1 9 2 1 9 221 223 225 225 10 .4.2 T H E LIN EA RI ZED INT E RN A L COO R D IN ATES S; 227 1 0.4.3 T H E INT ROD UCTION O F TH E N O R MA L COO RDIN ATES 23 0 1 0.4.4 A NUM E RI CA L EXA MPL E IN VO L V IN G TH E NORMAL COO RDIN ATES 234 10.5 T H E R OTAT I ON - VIB R A TI O N H AM ILT O NI A N 235 BIBLI OGRA PHI CA L NO T ES 237 CONTENTS 11. THE ROTATION AND VIBRATION WAVEFUNCTIONS 11.1 I NTRODU C TION 1 1.2 T H E RI G ID ROTOR SCHROD IN G E R E QU A TION 11. 2. 1 TH E SY MM E TRIC TOP MOLECU L E 11 .2.2 THE SP H E RI C A L TOP MO L EC UL E 11. 2.3 TH E ANGU LAR M OMENT UM L ADDER OPERATOR S 11. 2.4 T H E ASYMMET RI C TO P MO L EC UL E 11 . 3 T H ~ H ;NMO NI C O SC ILLATOR SC HR OD IN GER E QUATION 11.3.1 T H E O N E- DIMENSI O N A L H A RMONI C OSC ILL ATOR 11.3 .2 THE TWO- DIMENSIONAL I SOT ROPI C H ARMONIC OSCI L L ATOR 11.4 S UM MARY BIBLIO G R AP HI C AL NOTES 12. THE SYMMETRY OF THE ROVIBRONI C WAVEFUNCTIONS 1 2. 1 TH E T R ANSFORMATI O N PROPERTIES O F T H E ROVIBR ATIO NAL COO RDINAT ES 12 . 1.1 THE T R ANSFORMATIO N PROPE RTI ES O F T H E EUL E R A NGL ES 12.1 .2 TH E TRANSFORMATIO N PROPE RTI ES OF TH E NORMAL C OORDINATES 12.2 TH E CLAS S I FICAT I ON O F T H E ROTATIO NAL WAV E FUN CT I O N S 12.3 TH E CLAS S IFI CAT ION OF THE V IBR ATIONA L WAVEFUNCTIONS 12.4 TH E CLASSIFICATION OF ROTATION-VIBRATION WAV E FUNCTI O N S 12.5 TH E CLASSIFICAT I ON OF T H E E L ECTRO NI C WAVEFUNCTION S 12.5.1 THE CLA SS IFI CA TION O F MOL EC ULAR ORB IT A L S 1 2.5.2 HUND 'S CASE (B) B AS I S F UN C TI ONS 12. 5.3 HUND 'S C ASE (A) BASI S FU NCTIO N S 1 2.6 NEAR SYM M E TRY GROUPS 1 2.6. 1 TH E MO L EC UL A R R OTAT I ON GROU P 1 2.6.2 T H E MOL EC ULAR POINT GRO UP APP E NDIX 12 - 1 : TH E TRANSFORMATION PROP E RTI ES OF TH E EU L ER A NGL ES U S IN G E QUATION S APP E NDIX 1 2-2 : TH E TRAN S FORMATION PROP ERTIES OF R OT AND TOT 13. ENERGY LEVELS AND INTERACTIONS 13.1 IN TROD U CT I O N 1 3.1. 1 S E P A RABL E BAS 
992 |a I S FUNCTIONS 13.1.2 NEAR QUANTUM NUMB E RS 1 3. 1. 3 INTERACTION SE L EC TION RULES 13.2 ROT AT I O N - VIBRATION I NTERACTIO N S 13.2 . 1 A SY MM E TRIC TOP MOL EC UL ES 13.2.2 SYMME TRI C TOP MOL EC UL E S XI 238 238 239 240 242 242 246 252 253 258 263 264 265 265 265 269 277 287 290 296 296 299 30 0 3 0 3 3 04 306 309 313 317 317 317 319 321 323 324 333 * R XLL CONTENT S 1 3.2.3 SP H E RI CAL TO P MOLECULES 341 13.2 .4 TH E CO N TACT T RAN S FORM E D R OTAT I O N- V IBRATI O N H A MIL TO NI A N 347 13.2.5 T H E VAR I ATIONAL AP PROA C H 356 13.2 .6 T H E VIBRON M ODE L 362 13.3 VIBR O NI C A ND R OV I B R ON I C IN T E R ACT I ONS 3 63 13.3.1 THE E FFECT OF TVIB 365 13.3.2 TH E E FF ECT O F TEV 367 1 3.3.3 T H E E FF ECT O F TER 368 1 3.3 . 4 T H E E FF EC T OF TEE 369 1 3.4 T H E R E NN E R E FF EC T AN D T H E J A HN - T E LL E R E FF ECT 37 0 13.4 . 1 TH E R E NN E R E FF EC T 371 1 3.4.2 TH E J AH N- T E LL E R E FFECT 379 13.5 R YD B E R G STATES 387 1 3.6 SP IN E FF EC TS 3 93 1 3.6. L E L ECT R ON S PIN E FF ECTS 396 1 3.6.2 UCL E A R S PIN E FF ECTS 400 1 3.6.3 ORT H O-PA R A CON V E R S I O N 407 1 3.6 .4 CO MBIN E D E FF ECTS OF ELECT R O N A N D NUCL EA R SPI N 409 BIBL I OG R AP HI CA L NOTES 410 14. TRANSITION INTENSITIES AND OPTICAL SELECTION 414 RULES 14 . 1 E L ECT RI C D I PO L E TRAN S I T I O N S 414 14.1.1 THE LIN E ST R E NG T H 41 5 1 4.1.2 RI GO R O U S SE L ECT I O N RU L ES 4 1 7 14 .1. 3 S E L ECT I O N RUL ES OBTAIN ED AFTER MAKIN G APPROXIMATIO N S 4 1 8 1 4. 1.4 R OTA TI ON-V I BRAT I ON IN TE R AC TI ON 425 14 .1.5 ELECTRO N S PIN IN TE R ACT I ON 4 26 14.1.6 N UCL E AR SP IN INT E R ACT I O N 42 9 14.1.7 ELECT R ONIC TRA N S ITION S 432 14.1.8 A X I S SW IT CH IN G 434 14.1.9 T H E H ERZ B E R G -T E LL ER EFFECT 435 14 .1.10 TH E R E NN ER E FF ECT 439 14.1.11 TH E J AHN- T E LL E R E FF ECT 440 14.1.12 V IBR A TI O N A L T R A N S I T I O N S 442 1 4. 1.1 3 ROTATIO N A L TRANS I T I ONS 443 1 4.1. 14 AN EXA MPL E: TH E F OR BI 
992 |a E N R O TATI O N A L S P ECT RUM O F H T 44 9 14.1.1 5 T H E E FF ECT IV E DIP O L E MOM E N T OPERATO R 45 3 1 4.1.16 E L E CT RI C D IPOL E TRANSITIONS: S U M M A RY 4 55 1 4.2 M AG N E TIC DIPOL E A ND E L ECT RI C QUADRUPO L E TR ANS ITI O N S 457 C ONT E NT S 14.3 MULT I P H OTON PROCESS ES A ND T H E R AMA N EFFECT 1 4.4 THE ZEE M AN E FF EC T 1 4.5 T H E STAR K E FF ECT BIBLIOGRAP H ICAL NOTES 15. N ONRIGID MOLEC U LES 15. 1 IN T R OD U CTIO N 15.2 T H E R OTAT I O N -CONTORT I ON-V IB RAT I O N WAVE EQUATIO N 1 5 . 2 .1 T H E H AM ILT ON I AN 15.2.2 T H E SY M MET R Y L A B E LIN G O F STATES 1 5.3 O P TI CA L SE L ECT I O N R U L ES 15.4 EXAMP L ES 1 5.4. 1 AMM O NI A 1 5.4.2 N I TROM E T H ANE 1 5.4.3 TO L UEN E 1 5.4.4 ET H ANE AN D D IM ET H Y L AC E TY L E N E 1 5.4.5 H YDROGEN P EROX I D E 15.4 .6 ETHY L E N E 15.4.7 M E T H Y L E N E 15.4.8 H YDROGEN T E LL UR I D E B IB L IOGRAPH I CA L NOTES 16 . WEAKLY BOUN D CLUSTER MO L ECU L ES 16. 1 I NT R OD U CT I O N 1 6 . 2 TH E H AMI L TONIA N 1 6.2. 1 T H E SPACE FI XED R E F E R ENCE FR A M E H A M I L TO N IA N 16.2.2 T H E BODY FI XED RE F E R ENCE FR AME H AMILTO N IA N 16.3 TH E D E T E R MIN AT I ON O F OPT I CA L SE L ECT I O N RU L ES 16.4 SOLV IN G T H E SC HR OD IN GE R E Q U AT I O N 16.5 EXAMP L ES 1 6. 5 . 1 T H E H YDROG E N DIM E R 16.5.2 T H E A MM ON I A D IM E R A PPEND I X 1 6-1: S E M IDI R ECT P R O DU CTS AP P END I X 1 6-2: REPR ESE NTATION M ATR I CES OF G 72 BIB L IOG R AP HI CA L NOTES 1 7 . L I NEAR MOLECULES 1 7. 1 I NT R OD U CTI O N 1 7.2 L IN E AR TRIATOM I C MO L EC UL ES 1 7.3 D I ATO MI C MO L ECU L ES X III 462 467 469 473 4 7 6 4 7 6 47 7 4 7 8 488 489 493 496 502 511 515 525 53 1 534 54 1 548 55 0 55 0 55 1 552 554 557 564 566 567 5 7 9 59 9 60 1 602 606 606 608 6 1 0 XIV CONT E NT S 17.3.1 C H ANG IN G TO ROV IBR O NI C COO RDIN ATES 6 1 0 1 7.3.2 TH E T R ANSFO R MATION PROP E R T I ES O F T H E R OV IBR ON I C COO RD IN ATE S 6 1 5 17.4 TH E I SO M O RPHI C H AM 
992 |a TO NI AN 617 17 .4. 1 TH E ROVIBRONIC WAVEFUN CT ION S 620 17.4.2 T H E SYM METRY CLAS S IFI CAT I O N O F THE BASIS SET WAVEFUNCT I ONS 62 2 1 7.5 E N ERGY L EVE L L ABE L S 629 17. 5 .1 P AR I TY A ND TH E E/ F L A B E L 629 17 .5.2 TH E CO RR E L AT I O N B ETWEE N T H E ENERGY L E V E L L A B E L S O F LI NEAR A ND BE NT TRIATOMIC MO L EC UL ES 633 1 7.6 O PTI CA L SE L EC TIO N RUL ES 636 17.7 E L ECT RONI C G/U MI X ING 637 BIB L I OG R A PHI CA L NOTES 641 18. ELECTRON SPIN DOUBLE GROUPS 642 1 8.1 SPIN D O UBL E G R O UP S AND TH E OPERAT I O N R 642 1 8.2 T H E S PIN DO U B L E G R O U P OF C 2 V (M ) 645 1 8.2. 1 AN EXA MPL E: NF 2 648 18.3 TH E SP IN DOU BL E GRO UP OF C 3 V( M ) 650 1 8 .4 TH E S P IN D O U B L E G ROUP S O F N O NRI G I D MO L ECU L ES 652 18.5 THE CLASSIFICATION OF ROT ATIO NAL WAVEFUNCTIONS HAVING H A LF -I NT EGRA L J 656 18.5 . 1 AN EXA MPL E: C H 3 658 APP E NDIX 1 8- 1: C HARACT E R TABL ES O F SOME S PIN DO UBL E G R O UP S 661 BIBLI OG R A PHI CA L NOTES 666 APP E NDIX A. THE CHARACTER TABLES 667 APP E NDI X B. THE CORRELATION TABLES 696 REFERENCES 703 IND E X 722 
852 |c UM 3110 BUN  |m BOOK 
998 |a kr 

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