Effects of donor/acceptor strengths on the multiphoton absorption: An EOM-CCSD correction vector study

doi:10.1021/jp0731371

CORC > 化学研究所 > 中国科学院化学研究所

	Effects of donor/acceptor strengths on the multiphoton absorption: An EOM-CCSD correction vector study
	Yi, Yuanping; Li, Qingxu; Zhu, Lingyun; Shuai, Zhigang
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2007-09-27
卷号	111 期号:38 页码:9291-9298
ISSN号	1089-5639
DOI	10.1021/jp0731371
英文摘要	We have developed a correction method (CV) to calculate the single- and multiphoton absorption (MPA) spectra of organic pi-conjugated systems within the equation of motion coupled-cluster method with single and double excitations (EOM-CCSD). The effects of donor/acceptor strengths on the multiphoton absorption in a series of symmetrically substituted stilbene derivatives have been reinvestigated at both the ab initio and the semiempirical intermediate neglect of differential overlap (INDO) Hamiltonian levels. Both ab initio and INDO calculations show that the electron-donating or electron-withdrawing substituents lead to enhancements of two- and three-photon absorption cross sections, more pronounced for two-photon absorption than for three-photon absorption. The A initio calculations usually produce larger excitation energies than the semiempirical, which lead to lower MPA cross sections.
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000249655600015
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/61857]
专题	中国科学院化学研究所
通讯作者	Shuai, Zhigang
作者单位	Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Key Lab Organ Solids, Beijing 100080, Peoples R China
推荐引用方式 GB/T 7714	Yi, Yuanping,Li, Qingxu,Zhu, Lingyun,et al. Effects of donor/acceptor strengths on the multiphoton absorption: An EOM-CCSD correction vector study[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2007,111(38):9291-9298.
APA	Yi, Yuanping,Li, Qingxu,Zhu, Lingyun,&Shuai, Zhigang.(2007).Effects of donor/acceptor strengths on the multiphoton absorption: An EOM-CCSD correction vector study.JOURNAL OF PHYSICAL CHEMISTRY A,111(38),9291-9298.
MLA	Yi, Yuanping,et al."Effects of donor/acceptor strengths on the multiphoton absorption: An EOM-CCSD correction vector study".JOURNAL OF PHYSICAL CHEMISTRY A 111.38(2007):9291-9298.