分子軌道法を用いたプロセスプラズマへのアプローチ
Contents
1. GAMESS Y Matsum et al J Appl Phys 60 4102 1986 D B Ohetal J Vac Sci Technol B 13 954 1995 T Nakano et al Jpn J Appl Phys 35 L338 1996 J P Booth et al J Phys Chem 100 47 1996 1 2 3 4 Journal of Plasma and Fusion Research Vol89 No 12 December 2013 K S Sura et al Surt Coatings Technol 202 301 2007 P Fendel et al Plasma Sources Sci Technol 14 1 2005 2007 CO Ol 2006 9 2012 10 2009 11 2004 121 S Simon et al J Che2. Plasma Nano Technology Research Center Nagoya University Nagoya AICHI 464 8603 Japan author s e mail hayashi plasma engg nagoya u ac jp 2013 The Japan Society of Plasma Science and Nuclear Fusion Research Journal of Plasma and Fusion Research Vol89 No 12 December 2013 2 Hartree Fock HF Density Function Theory DFT HF 1 Linear Combination of Atomic Orbital LCAO Self Consis tent Field
3. 9 CEF4 B3LYP NJ A3K NF Nepy wso N CD NE 3 N NF lt N NF NE N CS TT T re Pe N N D5 N D N N NF N NFGZ F N L N S9 a NF N 8 N2 NFs Frozen core potential Exp 15 5 eV adiabatic potential 18 17 16 lonized state CF F 14 nonadiabatic potential 11 10 59 9 9 Negahve 7 10n State 6 5 4 3 2 1 ES A 0 5 1 1 5 2 2 5 3 C F bond length A 9 CF4 C F Commentary 6 311G d
4. HF HF GAMESS 18 Gaussian 19 MOLPRO 20 GAMESS Linux Gaussian MOLPRO Windows Gaussian Windows 32 c C4aFs c CsFg CCSD
5. CF4 C F EOMCCSD aug cc pVDZ 1 CPU 1 20 8 10 20 32 Gaussian CASSCF Complete Active Space Multi Configuration SCF 30
6. Gaussian09 GAMESS MOLPRO 7 GUI CVD
7. GAMESS MOLPRO CASSCF 5 c CaF An Approach of Molecular Orbital Calculations to Process Plasmas 643 T Hayashi CsF 31 c C4Fs F
8. 100 Pa DC 0 26 eV 6 0 C 1 Ar 1 GHz 7 LI 3
9. Guess submit Save Frozen core outputfile Gauss View 4 Z matrix C F 1 38 C F 1 18 2 18 frozen core calcula tion jobtype scan rigid Method 0 singlet Edit save
10. 2 3 2 29 km L 30 km L Gaussian 12 1977 3 644 19 20 21 22 23 24 25 26 27 28 29 30 31 32 www gauSSslan Com g_prod g09 htm www molpro net M Kallay et al Chem Phys 121 9257 2004 Y Tajima and S Takahashr Japan Patent JP2010165954 and private communication 2011 Y Horikawa et al Jpn J Appl Phys 49 026101 2010 T Hayashi et al Jpn J Appl Phys 51 026505 2012 T Koopmans Physica 1 104 1933 E Vasekova Ph D Theses of The Open University 2006 R Y L Chim ez al Chem Phys Lett 367 697 2003 G Herzberg Molecular spectra and molecular structure IIL Van Nostrand Reinhold Co New York 1966
11. ese le jlo Lee pee re jleo Nee Jles lle kcal Na llse lire Fes en fa J ee ra jw el Lv Jlre loo le jrn jlev le Jiee Ee cm ee ee ee el i lr Fn eu Jos me Jler le kl yl sjE EE ee ar ekeshor re nl re Br Piereert 2 GaussView Calculation Setup optimization NH HH F NEa Gauss View Calculate Gaussian Calculation Setup Jobtype Optimiza tion Optimization to Minimum Calculation ForceConstantsNever Once 3 B3LYP MP2 Force Constant Gauss View M
12. UV 450 K 1 5 UV 2 2 UV
13. Chkpoint File save Dont save Submit save file 12 CF4 aug cc pVDZ CF4 occupiedor bital 21 aug cc pVDZ virtual unoc cupied orbital 94 auge cc pVTZ virtual orbital 209 virtual orbital 10 CPU 7 3770 CEF4 EOMCCSD aug cc pVTZ 16 pVDZ pVTZ
14. 22 Nz H NF HF NH SiO 90 Si Si Si FEF
15. 1 frozen core Error termination request processed by link 9999 optimization step default 20 option 20 step out put file optimization calculation general ignore symmetry Ignore symmetry NF NH
16. 10 0 1 A 14 NH Ca C HzN H EOMCCSD aug cc pVDZ Dj HzN H Occupied A1 T2 T2 T2 A1 A1 T2 T2 T2 A1 2 T2 T2 F FE T2 T2 T2 T1 T1 1 A1 T2 T2 T2 T2 T2 T2 EF B A1 T2 T2 T2 A1 T1 T1 T1 T2 T2 T2 A1 T2 T2 T2 T2 T2 T2 EF B T2 T2 T2 A1 B BE T1 T1 T1 T2 T2 T2 E B T1 T1 T1 T2 T2 T2 T2 T2 T2 A1 T2 T2 T2 B R T1 T1 T1 T2 T2 T2 A1 T2 T2 T2 FE FE T2 T2 T2 A1 E E A1 T1 T1 T1 T2 T2 T2 ER B T2 T2 T2 T1 T1 T1 T2 T2 T2 Virtual 12 aug cc pVDZ occupied orbital Virtual or bital 2 9 2
17. total energy atomic unit eV hartree 1 hartree 27 211 eV 0 hartree eV CHzEF C H C F 13 Cx C C H A A A A Bi A By A C F A A A A Bi A BA CCSD
18. 100 mTorr 13 3 Pa Nz 23 N A N 4So N 2D9 2 N N S N D9 N NE 1 NEFzF 24 Cs NF Cs Cs frozen core Gaussian GUI Gauss View file New create Mo lecular Group
19. pVDZ Ta Cs T C2y C F 0 1 A F Ta Cs Ti AszTE TA E TaeCz T As Br B T2 Ai Bi B2 output file HF MP2 MP3 MP2 MP3 MP2 B3LYP
20. Cartesian coordinate GaussView03 save 5 Cartesian coordinate scan F Cartesian coordinate C F Z matrix save hwwVmmm lb m p Ea Et Yam Cline asas Wiees bet IE FTmed Scheme eo craTgrmrim mmt bo added mamrmrmllr mu mmm Fike es oma om Cm ws Le Ce 5 rigid scan frozen core save file Commentary Zmatrix C F scan 6 C F 1 18 2
21. FE Z matrix CF4 Ta Cs CF 01A F Cs 2 16000 1 14000 CCSD PVTZ G7 3770 core4 16 hours 12000 10000 CCSD PVDZ 7 3770 core4 1 3 hours 8000 TD DFT CAM B3LYP PVTZ 6000 a TD DFT CAM B3LYP 6 311 G 3df 0 T 1 EE 6 8 10 12 14 16 18 20 22 11 CF4 VUV VUV 2000 Journal of Plasma and Fusion Research Vol89 No 12 December 2013 3 Cs Gauss View output file
22. Gauss View 4 ZZmatrix Z matrix 180 180 4 4 1 B3 LYP 6 311G d p Diffuse function virtual orbital HF Koopmans 25
23. N S N D 7 NFs NS NF N lt So N D9 NE Journal of Plasma and Fusion Research Vol89 No 12 December 2013 N 2D NF gt N NF 2 Total energy variation eV Reaction coordinate 7 N NFs B3LYP N S9 ND9 NF N NF N NFz F F N D9 1 7 N NF F NEFs e 6 7 eV NEz F Ns Aju NFs gt N2 X Sg NFs CE
24. optimization 1 1 WW asesan tialkulatmn elup Tls PO gt EalElE HI 1 1 EE 1 hw D1 Job Tp Meed Tmm LmkD Genmral Gusce NBO FE Saat Add np ipwr cel Mehod GmoumdSlate DFT etsult 5pm LYP wsimm 1 ri aokioowll oo we on leo ll ue 0 4 orbital dontsave mem B3LYP default 6 MW 100 MW 32 4 Gaussian09 200 MW 64 200 GW 32 2 Gaussian09 120 MW general connectivity
25. save Z matrix B1 1 3800000S100 1 scan S ob type scan Re laxed Zmatrix ZZmatrix S scan S F Freeze F NE NE E NH riid can gif FoF rfJkE ED Bi amp nh
26. Gaussian 09 Process Kill job Gaussian 09 X X Kil Job 4 4 4 8 View File Stream Output File 4 8 1 2
27. CF2CFCF3 CFs 32 CF4 FE F CE 9 Nz NF F 1 Windows Gaussian09
28. H HH 1s p Gaussian Calculation Setup charge spin charge 0 1 1 title link chk default PT Feee aoe re XX X Pa x i Te kyr opt ht 3 1e ceomscoreectivity Chece Ma W1 J Type Method TAe UukO Omu oa heO Mmmm i EE UseARFOsme ts Nm Use tg cormeereece nm 4 ona 4 elecvong roamsh Seea ck Lam Corcei a Ben peas tev 3 GaussView Calculation Setup
29. defuse Rydberg orbital d p H d H p aug cc pVDZ 21 correlation consistent polarized Valence Double Zeta Diffuse augmented Commentary 1 2 3 chemicaldry etching 100 Pa um 10 cm N NF Si
30. J Plasma Fusion Res Vol 89 No 12 2013 835 844 6 An Approach of Molecular Orbital Calculations to Process Plasmas HAYASHI Toshio 2013 7 11 KeyWOrdS molecular orbital calculaton excitation energy 1onization energy electron attachment energy potential surface electron colhsion dissociaton Gausslan09 process plasma chemical reacton in etching process 1
31. Cs Dia Cs NE F ignore symmetry Dai F error termination 1 frozen core 1 NFs Nz A 7eV Nz A 5 NF3s NE gt s F F Nz A
32. fie SC 2 N NN NHs NH NH 6C F F An Approach of Molecular Orbital Calculations to Process Plasmas 637 T Hayashi NF gt NF HF 1 2 11 Vertical ionization energy 13 7 eV 0 N 2 Vertical excitation energy 6 58 eV A 3NF gt NE F 1 0 9 F N F bond length A 1 NFs NF2 F Csy fro zencore be Coe Hone rao Ih el Hiragen Ta eagle CdS mi Fl i Pe Crete huopa egealemi Gol 11 am
33. a CC C2 C C 2 C C C C H C H C F C F 3000 cm 3100 cm 1090 cm 1050 cm 4 CHLF gt CF 2H CH F gt CHE H CHLF gt CH 2F CHLF gt CFH F 13 Commentary Dip gt C2 Sa 1 7 7 Bi EP 5 ETE 1 29 4 0 3 3 2 2 1 1 0 0 1 1 06 0 8 1 1 2 1 4 1 6 1 8 2 0 6 0 8 1 12 1 4 1 6 1 8 2 H N H distance A H N H distance A 14 NHs EOMCCSD aug cc pVDZ Cs 1 Ds NH H NH 2A 28 29 6 3 eV 27
34. 1 0 4 eV CH 200C 10 s Ns
35. LYP Lee Yang and Parr 15 3 G2 16 MP2 G2 HF B3LYP 630 CAM B3LYP Coulomb attenuating method 17 B3LYP B3LYP 6 311G dp B3LYP 6 311 G d p
36. Calculate Gaussian Calculation Setup job Type En ergy Method Method EOMCCSD Basis Set cc pVDZ Diffuse aug default singlet only Solve for More States Default 6 N 20 Link0 Memory Limit 32 4 core 200 MW 32 2core 120MW
37. B Cheng et al Astrophys J 647 1535 2006 N Yamamoto et al Chem Phys Lett 250 373 1996 H Hayashi et al J Vac Sci Technol A 17 2557 1999 T Hayashi et al Jpn J Appl Phys 50 036203 2011
38. Nz X gg NE2 F N D9 NFs N NFs N NF2 F 3 NF ND N2 A2u N D9 NF 8 NF N NF N S9 angle alpha exceeds 0 180 error
39. c C4Fs TD DFT VUV VUV TD DET TD DFT virtualorbital 11 27 CF4 VUV 20 B3LYP MP 2 CAM B3LYP EOMCCSD aug cc pVDZ Fh Phateabsa
40. haragmhi palnulmlmd mtm tmntiml ou EE tean EdlwPJB dllfgWi RH rigid soan MN H T_IB to l F F F EL 1 Wi 1 38UI0IMI UE EFT EE EEE 6 frozen core An Approach of Molecular Orbital Calculations to Process Plasmas 639 T Hayashi 1 B3LYP 6 311G d 6 31 G d basis function 6 31 G d Frozen core frozen core
41. 64 Gaussian09 32 3 GAMESS MOLPRO MOLPRO Slater 2 Slater Gauss 2 Slater Gauss Gauss 3 Gauss Slater STO 3G B3LYP 6 31 G d p 2 LNe 1s 6 primitive Gauss 4 3 1 primitiveGauss
42. Rydberg state 6 31 G d frozen core 4 2 TD DFT Time Dependent Density Function Theory HF EOMCCSD aug cc pVDZ CIS Configuration Interaction Single CCSD TD DFT VUV 10 26
43. 18 0 1A 10 C F 1 38000000 C1 F2 B1 B11 18000000100 1 submit er ror 10 10 0 0 1 Gauss View Job type scan Re laxed Z matrix scan Edit Save scan Cartesian coordi nate
44. Double HF DFT 1965 Kohn Sham 13 B3LYP B3LYP 1993 Becke 14 Hartree Fock
45. ethod Ground State Custom DFT Gauss View 5 B3LYP Basis Set 6 31 6 311 Journal of Plasma and Fusion Research Vol89 No 12 December 2013 Diffuse 6 31 6 311 Diffuse Rydberg orbital Diffuse d f 2 d 4
46. m Phys 105 11024 1996 13 W Kohn et al Phys Rev 140 A1133 1965 14 AD Becke J Chem Phys 98 5648 1993 15 C Lee et al Phys Rev B 37 785 1988 16 L A Curtiss et al J Chem Phys 94 7221 1991 17 T Yanai et al Chem Phys Lett 393 51 2004 18 www msg ameslab gov gamess MOCVD 1990 NLD 2006
47. method SCF Basis Set Superpo sition Error BSSE counterpoise 12 MP2 Meller Plesset 2 CCSD Coupled Cluster Single and
48. nmpiion Cross Saction Mn LT Ee 4 5000 4500 4000 3500 3000 2500 2000 1500 1000 500 Ena a TD SCF CAM B3LYP 6 31 G d 10 c C4Fs VUV TD DFT VUV An Approach of Molecular Orbital Calculations to Process Plasmas 64 1 T Hayashi VUV CF4 B3LYP T 7 B3LYP 6 T EOMCCSD aug cc pVDZ 10 T C
Download Pdf Manuals
Related Search