Reaction dynamics of Si (3P) + 1,3-Butadiene (CH2CHCHCH2)
碩士 === 國立東華大學 === 化學系 === 106 === Reaction dynamics of ground-state atomic silicon (Si; 3P) with singlet1,3-butadiene(C4H6) under single-collision conditions are studied theoretically. Electronic structure calculations suggest the formation of singlet SiC4H4 isomers along with molecule hydrogen via...
Main Authors: | , |
---|---|
Other Authors: | |
Format: | Others |
Language: | en_US |
Published: |
2018
|
Online Access: | http://ndltd.ncl.edu.tw/handle/w7g299 |
id |
ndltd-TW-106NDHU5999015 |
---|---|
record_format |
oai_dc |
spelling |
ndltd-TW-106NDHU59990152019-10-03T03:40:46Z http://ndltd.ncl.edu.tw/handle/w7g299 Reaction dynamics of Si (3P) + 1,3-Butadiene (CH2CHCHCH2) Si + 1,3-butadiene 的反應動力學 Tzu-Jung Chou 周子榮 碩士 國立東華大學 化學系 106 Reaction dynamics of ground-state atomic silicon (Si; 3P) with singlet1,3-butadiene(C4H6) under single-collision conditions are studied theoretically. Electronic structure calculations suggest the formation of singlet SiC4H4 isomers along with molecule hydrogen via singlet SiC4H6 collision complexes, which then proceed through intersystem crossing from triplet to singlet potential energy surface. All possible reaction products are either cyclic or linear structure. The complexes, intermediates, transition states, and elimination products are optimized at the level of B3LYP/cc-pVTZ. Furthermore, the energies are calculated by CCSD(T)/pVTZ, CCSD(T)/pVDZ, and CCSD(T)/pVQZ, which are extrapolated to complot basis set limit, CCSD(T)/CBS with zero-point energy corrections from B3YLP/cc-pVTZ level. Last, the most probable pathways can be predicted by calculating RRKM rate constants. Hsiu-Hwa Chang 張秀華 2018 學位論文 ; thesis 144 en_US |
collection |
NDLTD |
language |
en_US |
format |
Others
|
sources |
NDLTD |
description |
碩士 === 國立東華大學 === 化學系 === 106 === Reaction dynamics of ground-state atomic silicon (Si; 3P) with singlet1,3-butadiene(C4H6) under single-collision conditions are studied theoretically. Electronic structure calculations suggest the formation of singlet SiC4H4 isomers along with molecule hydrogen via singlet SiC4H6 collision complexes, which then proceed through intersystem crossing from triplet to singlet potential energy surface. All possible reaction products are either cyclic or linear structure. The complexes, intermediates, transition states, and elimination products are optimized at the level of B3LYP/cc-pVTZ. Furthermore, the energies are calculated by CCSD(T)/pVTZ, CCSD(T)/pVDZ, and CCSD(T)/pVQZ, which are extrapolated to complot basis set limit, CCSD(T)/CBS with zero-point energy corrections from B3YLP/cc-pVTZ level.
Last, the most probable pathways can be predicted by calculating RRKM rate constants.
|
author2 |
Hsiu-Hwa Chang |
author_facet |
Hsiu-Hwa Chang Tzu-Jung Chou 周子榮 |
author |
Tzu-Jung Chou 周子榮 |
spellingShingle |
Tzu-Jung Chou 周子榮 Reaction dynamics of Si (3P) + 1,3-Butadiene (CH2CHCHCH2) |
author_sort |
Tzu-Jung Chou |
title |
Reaction dynamics of Si (3P) + 1,3-Butadiene (CH2CHCHCH2) |
title_short |
Reaction dynamics of Si (3P) + 1,3-Butadiene (CH2CHCHCH2) |
title_full |
Reaction dynamics of Si (3P) + 1,3-Butadiene (CH2CHCHCH2) |
title_fullStr |
Reaction dynamics of Si (3P) + 1,3-Butadiene (CH2CHCHCH2) |
title_full_unstemmed |
Reaction dynamics of Si (3P) + 1,3-Butadiene (CH2CHCHCH2) |
title_sort |
reaction dynamics of si (3p) + 1,3-butadiene (ch2chchch2) |
publishDate |
2018 |
url |
http://ndltd.ncl.edu.tw/handle/w7g299 |
work_keys_str_mv |
AT tzujungchou reactiondynamicsofsi3p13butadienech2chchch2 AT zhōuziróng reactiondynamicsofsi3p13butadienech2chchch2 AT tzujungchou si13butadienedefǎnyīngdònglìxué AT zhōuziróng si13butadienedefǎnyīngdònglìxué |
_version_ |
1719259222882910208 |