Photoinduced Nonadiabatic Decay and Dissociation Dynamics of Dimethylnitramine

CORC > 青岛生物能源与过程研究所 > 中国科学院青岛生物能源与过程研究所 > 仿真模拟团队

	Photoinduced Nonadiabatic Decay and Dissociation Dynamics of Dimethylnitramine
	Zhuang, Xuhui 1,2; Wang, Jun 1; Lan, Zhenggang 1,2,3,4
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2013-06-13
卷号	117 期号:23 页码:4785-4793
中文摘要	Dimethylnitramine (DMNA) is a prototype system used in the investigation of the unimolecular decomposition mechanism of the nitramine-compound family. The photoinduced excited-state nonadiabatic processes and successive unimolecular dissociation of DMNA were investigated by trajectory surface-hopping dynamics at the semiempirical OM2/MRCI level. Two S1/S0 conical intersections (CI01α and CI01β) were found to play essential roles in the nonadiabatic decay dynamics of DMNA. After the S1 → S0 decay, the excess kinetic energy finally results in the cleavage of the N−N bond in the ground electronic state. The two reaction channels through CI01α and CI01β show differences in molecular motions and decay features. The trajectories passing CI01α can hop one or several times, and the intramolecular vibrational energy transfer in the ground state takes place before dissociation, whereas trajectories following the CI01β channel mainly dissociate directly after only one S1 → S0 hop.
英文摘要	Dimethylnitramine (DMNA) is a prototype system used in the investigation of the unimolecular decomposition mechanism of the nitramine-compound family. The photoinduced excited-state nonadiabatic processes and successive unimolecular dissociation of DMNA were investigated by trajectory surface-hopping dynamics at the semiempirical OM2/MRCI level. Two S-1/S-0 conical intersections (CI01 alpha and CI01 beta) were found to play essential roles in the nonadiabatic decay dynamics of DMNA. After the S-1 -> S-0 decay, the excess kinetic energy finally results in the cleavage of the N-N bond in the ground electronic state. The two reaction channels through CI01 alpha and CI01 beta show differences in molecular motions and decay features. The trajectories passing CI01 alpha can hop one or several times, and the intramolecular vibrational energy transfer in the ground state takes place before dissociation, whereas trajectories following the CI01 beta channel mainly dissociate directly after only one S-1 -> S-0 hop.
学科主题	仿真与模拟
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]	Chemistry ; Physics
关键词[WOS]	BODY PERTURBATION-THEORY ; SEMIEMPIRICAL METHODS ; ENERGETIC MATERIALS ; THERMAL-DECOMPOSITION ; MOLECULAR-DYNAMICS ; GASEOUS DIMETHYLNITRAMINE ; CONICAL INTERSECTIONS ; ELECTRON CORRELATION ; CONDENSED-PHASE ; EXACT EXCHANGE
收录类别	SCI
语种	英语
WOS记录号	WOS:000320640800005
公开日期	2014-03-21
内容类型	期刊论文
源URL	[http://ir.qibebt.ac.cn:8080/handle/337004/1644]
专题	青岛生物能源与过程研究所_仿真模拟团队
作者单位	1.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Shandong, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Key Lab Biobased Mat, Qingdao 266101, Shandong, Peoples R China 4.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao Key Lab Solar Energy Utilizat & Energy St, Qingdao 266101, Shandong, Peoples R China
推荐引用方式 GB/T 7714	Zhuang, Xuhui,Wang, Jun,Lan, Zhenggang. Photoinduced Nonadiabatic Decay and Dissociation Dynamics of Dimethylnitramine[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2013,117(23):4785-4793.
APA	Zhuang, Xuhui,Wang, Jun,&Lan, Zhenggang.(2013).Photoinduced Nonadiabatic Decay and Dissociation Dynamics of Dimethylnitramine.JOURNAL OF PHYSICAL CHEMISTRY A,117(23),4785-4793.
MLA	Zhuang, Xuhui,et al."Photoinduced Nonadiabatic Decay and Dissociation Dynamics of Dimethylnitramine".JOURNAL OF PHYSICAL CHEMISTRY A 117.23(2013):4785-4793.