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

doi:10.1063/1.4984775

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 > 先进材料理论与模拟团队

	*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
刊名	JOURNAL OF CHEMICAL PHYSICS
	2017-06-07
卷号	146 期号:21
DOI	10.1063/1.4984775
文献子类	Article
英文摘要	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.
WOS关键词	POTENTIAL-ENERGY SURFACES ; BOUND-STATE EIGENVALUES ; GRID HAMILTONIAN METHOD ; QUANTUM-OPTIMAL-CONTROL ; SCHRODINGER-EQUATION ; MOLECULAR-DYNAMICS ; EIGENFUNCTIONS ; APPROXIMATION ; SCATTERING ; SPECTRA
WOS研究方向	Chemistry ; Physics
语种	英语
WOS记录号	WOS:000402773800021
资助机构	CSIR ; DST(SB/S1/PC-052/2013) ; NSFC(21673266)
内容类型	期刊论文
源URL	[http://ir.qibebt.ac.cn/handle/337004/9653]
专题	青岛生物能源与过程研究所_先进材料理论与模拟团队
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).