(A) theoretical study on the reaction mechanism of $Si^++CH_4$실리콘 이온과 메탄 분자의 반응 메카니즘에 대한 이론적 연구

The reaction mechanisms between some products formed from the reaction of $Si^+\,+CH_4$ have been studied by ab initio quantum mechanical approaches. The GAUSSIAN 88 package was used for the geometry optimization and for finding transition states. the mechanism involves the initial interaction of $Si^+$ with $CH_4$ to give three different kinds of complexes. The doubly and triply bridged complexes experience the same transition state on the way to $CH_3SiH^+$, which then isomerizes to $CH_2=SiH_2\,^+$. The singly bridged complex, if formed, directly dissociates to give $CH_3+SiH^+$ and $CH_3\,^+\,+\,SiH$. Compared to the starting species, the doubly and triply bridged complexes are stabilized by 5.0 and 4.8 kcal/mol, respectively, and the singly bridged complex is largely destabilized by 30.3 kcal/mol. the singly bridged complex is actually considered to be a transition state leading to the dissociated products. From $CH_2=SiH_2\,^+$, some other products are obtainable. The structures of all the species have been determined by the complete geometry optimization at the HartreeFock level of theory with several basis sets including 6-31G$^\ast$ basis set and at the MP2/6-31G$^\ast$ level of theory. The transition states have been characterized by the presence of one and only one negative eigenvalue of the force constant matrix(one imaginary vibrational frequency), Hessian matrix.
Advisors
Lee, Yoon-Sup(이윤섭)researcher
Publisher
한국과학기술원
Issue Date
1991
Identifier
67633/325007 / 000891394
Language
eng
Description

학위논문(석사) - 한국과학기술원 : 화학과, 1991.2, [ v, 49 p. ]

URI
http://hdl.handle.net/10203/32603
Link
http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=67633&flag=t
Appears in Collection
CH-Theses_Master(석사논문)
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