• Aucun résultat trouvé

Joint experimental and theoretical study on vibrational excitation cross sections for electron collisions with diacetylene

N/A
N/A
Protected

Academic year: 2021

Partager "Joint experimental and theoretical study on vibrational excitation cross sections for electron collisions with diacetylene"

Copied!
6
0
0

Texte intégral

(1)

 



6XSSRUWLQJ,QIRUPDWLRQ

-RLQW H[SHULPHQWDO DQG WKHRUHWLFDO VWXG\ RQ YLEUDWLRQDO H[FLWDWLRQ FURVV VHFWLRQV IRU HOHFWURQFROOLVLRQVZLWKGLDFHW\OHQH

5RPDQýXUtN ,YDQD3DLGDURYi0LFKDHO$OODQDQG3HWUýiUVN\ 

- +H\URYVNê ,QVWLWXWH RI 3K\VLFDO &KHPLVWU\ $FDGHP\ RI 6FLHQFHV RI WKH &]HFK 5HSXEOLF YYL

'ROHMãNRYD3UDJXH&]HFK5HSXEOLF

'HSDUWPHQWRI&KHPLVWU\8QLYHUVLW\RI)ULERXUJ&KHPLQGX0XVpH&+)ULERXUJ6ZLW]HUODQG

&RUUHVSRQGLQJDXWKRUVHPDLOURPDQFXULN#MKLQVWFDVF]FDUVN\#MKLQVWFDVF]  &RQWHQWV $5HVXOWVRIFDOFXODWLRQV  6&DOFXODWHGHQHUJ\GHSHQGHQFHVRIYLEUDWLRQDOO\LQHODVWLFGLIIHUHQWLDOFURVVVHFWLRQVIRUQLQHQRUPDO PRGHVRIGLDFHW\OHQHDWž  6&DOFXODWHGHQHUJ\GHSHQGHQFHVRIYLEUDWLRQDOO\LQHODVWLFGLIIHUHQWLDOFURVVVHFWLRQVIRUQLQHQRUPDO PRGHVRIGLDFHW\OHQHDWž  %([SHULPHQWDOUHVXOWV  62YHUYLHZRIHQHUJ\ORVVVSHFWUDUHFRUGHGDWWKHLQFLGHQWHQHUJ\RIH9DWVL[GLIIHUHQWVFDWWHULQJ DQJOHV  62YHUYLHZRIWKHFURVVVHFWLRQVUHFRUGHGDWžIRUH[FLWDWLRQIXQFWLRQV7KHFXUYHVZHUHUHFRUGHG DWHQHUJ\ORVVHVRIDQGPH9  6&RQWLQXDWLRQRIILJXUH6IRUKLJKHUO\LQJYLEUDWLRQDOVWDWHV    

Published in "The Journal of Physical Chemistry A 118(41): 9734–9744, 2014" which should be cited to refer to this work.

(2)

   6&DOFXODWHGHQHUJ\GHSHQGHQFHVRIYLEUDWLRQDOO\LQHODVWLFGLIIHUHQWLDOFURVVVHFWLRQVIRUQLQHQRUPDO PRGHVRIGLDFHW\OHQHDWž      

(3)

     6&DOFXODWHGHQHUJ\GHSHQGHQFHVRIYLEUDWLRQDOO\LQHODVWLFGLIIHUHQWLDOFURVVVHFWLRQVIRUQLQHQRUPDO PRGHVRIGLDFHW\OHQHDWž     

(4)

                 62YHUYLHZRIHQHUJ\ORVVVSHFWUDUHFRUGHGDWWKHLQFLGHQWHQHUJ\RIH9ZLWKLQWKH3XUHVRQDQFH DWGLIIHUHQWVFDWWHULQJDQJOHV7KHVSHFWUDDWƒƒDQGƒZHUHDOUHDG\SXEOLVKHGLQUHIDQGDUH UHSURGXFHG KHUH IRU D JOREDO FRPSDULVRQ 7KH VSHFWUD LOOXVWUDWH WKH ULFK H[FLWDWLRQ RI RYHUWRQH DQG FRPELQDWLRQYLEUDWLRQVPHQWLRQHGLQWKHPDLQWH[WZKLFKLVGXHWRWKHQDUURZDXWRGHWDFKPHQWZLGWKRI WKH3XUHVRQDQFH$QLQWHUHVWLQJSRLQWLVWKHLQFUHDVLQJGHQVLW\RIKLJKRYHUWRQHVZLWKORZIUHTXHQF\ REVHUYHGDWKLJKHQHUJ\ORVVHV LHORZVFDWWHUHGHOHFWURQHQHUJLHV DQGDQJOHVRIƒDQGKLJKHU,WLVD PDQLIHVWDWLRQRIWKHµXQVSHFLILF¶YLEUDWLRQDOH[FLWDWLRQUHODWHGWR,95$QRWKHULQWHUHVWLQJSRLQWLVWKH SUHIHUHQFH IRU H[FLWLQJ GRXEOH TXDQWD RI WKH EHQGLQJ YLEUDWLRQVQ SDUWLFXODUO\ FOHDU LQ FRPELQDWLRQ ZLWKQLHQQLVZHDNDWƒDQGƒDQGSUDFWLFDOO\PLVVLQJDWWKHRWKHUDQJOHVZKHUHDVQ QLVVWURQJ -0.2 0.0 0.2 0.4 0.6 0.8 1.0 1.2 0 10 20

Energy Loss (eV)

Cross Section (Å /sr) 2 ×1 ×10 ×50 q = 0° 0 5 10 ×1 ×30 ×8 q = 20° 0 20 40 ×1 ×5 ×15 q = 45° 0 10 20 ×1 ×8 q = 90° 0 10 ×1 ×2 ×8 q = 135° 0 20 40 ×1 ×2 ×8 q = 180° n2 n6,8 n6,8 CH bend Ei= 1 eV n2C C strº n2+n6,8 n9 CCC bend

(5)

 



6 2YHUYLHZ RI WKH FURVV VHFWLRQV UHFRUGHG DW ƒ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

Electron Energy (eV)

0 meV elastic 0.00 0.04 0.08 0.12 Cross Section (Å /sr) 2 27 meV n9CCC bend 0.0 0.1 0.2 ÷2 78 meV n6,8 C-H bend 1.0 5.27 0.0 0.1 0.2 155 meV 2n6,8 2 C-H bends 5.4 135°

(6)

 

 

6 &RQWLQXDWLRQ RI 6 IRU KLJKHUO\LQJ YLEUDWLRQDO VWDWHV 1RWH WKDW WKH H9 UHVRQDQFH H[FLWHV RYHUWRQHVVXFKDVQPRUHZHDNO\WKDQWKHORQJHUOLYHGH9UHVRQDQFH7KHVWURQJHUH[FLWDWLRQRI GRXEOHTXDQWDRIQLVDOVRVHHQ  0$OODQ20D\-)HGRU%&,EăQHVFXDQG/$QGULF3K\V5HY$  Cross Section (Å /sr) 2 0 2 4 6 8 10 12 14 16 0.0 0.2 0.4 0.6

Electron Energy (eV) ×10 6.5 0.000 0.005 0.0 0.2 0.0 0.2 0.0 0.1 135° 271 meV n2 C C str≡ 348 meV n2+n6,8 C C str + C-H bend≡ 425 meV n2+ 2n6,8 C C str + 2 C-H bend≡ 540 meV 2n2 2 C C str≡ 689 meV 2n2+ 2n6,8 2 C C str + 2 C-H bend≡

Références

Documents relatifs