UNUSUAL LASER-INDUCED ABSORPTIONS OF Ca+-FORMALDEHYDE: MOLECULAR ORBITAL INTERACTION

	UNUSUAL LASER-INDUCED ABSORPTIONS OF Ca+-FORMALDEHYDE: MOLECULAR ORBITAL INTERACTION
	Jin, Bing 1,2; Wang, Dongsheng 1; Liu, Jianyong 1
刊名	journal of theoretical & computational chemistry
	2011-06-01
卷号	10 期号:3 页码:349-358
关键词	Photodissociation Ca+ formaldehyde molecular orbital interaction B2-PLYP TD-DFT
英文摘要	we have theoretically studied the photodissociation spectroscopy of ca+-formaldehyde complex using the td-b2-plyp method. the sdd pseudopotential and basis sets for ca and 6-31++g (2df, 2pd) basis sets for c, h, and o atoms were employed in all calculations. in this way, we have reassigned the photodissociation spectroscopy of this complex. all experimentally observed spectral features can be well explained by our calculation. besides the charge-dipole interaction, a strong molecule-orbital interaction also exists in the excited states and plays an important role in photoexcitation of the ca+-ch2o complex.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, multidisciplinary
研究领域[WOS]	chemistry
关键词[WOS]	photodissociation spectroscopy ; photoinduced reactions ; infrared-spectroscopy ; mg+-acetaldehyde ; ir spectroscopy ; wave-packet ; dynamics ; ion ; complexes ; chemistry
收录类别	SCI
语种	英语
WOS记录号	WOS:000293397000007
公开日期	2015-11-17
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/142306]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
推荐引用方式 GB/T 7714	Jin, Bing,Wang, Dongsheng,Liu, Jianyong. UNUSUAL LASER-INDUCED ABSORPTIONS OF Ca+-FORMALDEHYDE: MOLECULAR ORBITAL INTERACTION[J]. journal of theoretical & computational chemistry,2011,10(3):349-358.
APA	Jin, Bing,Wang, Dongsheng,&Liu, Jianyong.(2011).UNUSUAL LASER-INDUCED ABSORPTIONS OF Ca+-FORMALDEHYDE: MOLECULAR ORBITAL INTERACTION.journal of theoretical & computational chemistry,10(3),349-358.
MLA	Jin, Bing,et al."UNUSUAL LASER-INDUCED ABSORPTIONS OF Ca+-FORMALDEHYDE: MOLECULAR ORBITAL INTERACTION".journal of theoretical & computational chemistry 10.3(2011):349-358.