An alternative laser driven photodissociation mechanism of pyrrole via (1)pi sigma*/S-0 conical intersection

doi:10.1063/1.4984775

	*An alternative laser driven photodissociation mechanism of pyrrole via (1)pi sigma/S-0 conical intersection**
	Nandipati, K. R.1; Lan, Z.2; Singh, H.3; Mahapatra, S.1
	2017-06-07
发表期刊	JOURNAL OF CHEMICAL PHYSICS
卷号	146 期号:21
摘要	A first principles quantum dynamics study of N-H photodissociation of pyrrole on the S-0 -(1)pi sigma* ((1)A(2)) coupled electronic states is carried out with the aid of an optimally designed UV-laser pulse. A new photodissociation path, as compared to the conventional barrier crossing on the (1) pi sigma* state, opens up upon electronic transitions under the influence of pump-dump laser pulses, which efficiently populate both the dissociation channels. The interplay of electronic transitions due both to vibronic coupling and the laser pulse is observed in the control mechanism and discussed in detail. The proposed control mechanism seems to be robust, and not discussed in the literature so far, and is expected to trigger future experiments on the (1)pi sigma* photochemistry of molecules of chemical and biological importance. The design of the optimal pulses and their application to enhance the overall dissociation probability is carried out within the framework of optimal control theory. The quantum dynamics of the system in the presence of pulse is treated by solving the time-dependent Schrodinger equation in the semi-classical dipole approximation. Published by AIP Publishing.
文章类型	Article
WOS标题词	Science & Technology ; Physical Sciences
DOI	10.1063/1.4984775
关键词[WOS]	POTENTIAL-ENERGY SURFACES ; BOUND-STATE EIGENVALUES ; GRID HAMILTONIAN METHOD ; QUANTUM-OPTIMAL-CONTROL ; SCHRODINGER-EQUATION ; MOLECULAR-DYNAMICS ; EIGENFUNCTIONS ; APPROXIMATION ; SCATTERING ; SPECTRA
收录类别	SCI
语种	英语
WOS研究方向	Chemistry ; Physics
项目资助者	CSIR ; DST(SB/S1/PC-052/2013) ; NSFC(21673266)
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000402773800021
引用统计
文献类型	期刊论文
条目标识符	http://ir.qibebt.ac.cn/handle/337004/9653
专题	先进材料理论与模拟团队（过去）
作者单位	1.Univ Hyderabad, Sch Chem, Hyderabad 500046, Andhra Pradesh, India 2.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, CAS Key Lab Biobased Mat, Qingdao 266101, Peoples R China 3.IIIT Hyderabad, Ctr Computat Nat Sci & Bioinformat, Hyderabad 500032, Andhra Pradesh, India
推荐引用方式 GB/T 7714	Nandipati, K. R.,Lan, Z.,Singh, H.,et al. An alternative laser driven photodissociation mechanism of pyrrole via (1)pi sigma*/S-0 conical intersection[J]. JOURNAL OF CHEMICAL PHYSICS,2017,146(21).
APA	Nandipati, K. R.,Lan, Z.,Singh, H.,&Mahapatra, S..(2017).An alternative laser driven photodissociation mechanism of pyrrole via (1)pi sigma*/S-0 conical intersection.JOURNAL OF CHEMICAL PHYSICS,146(21).
MLA	Nandipati, K. R.,et al."An alternative laser driven photodissociation mechanism of pyrrole via (1)pi sigma*/S-0 conical intersection".JOURNAL OF CHEMICAL PHYSICS 146.21(2017).