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题名: UNUSUAL LASER-INDUCED ABSORPTIONS OF Ca+-FORMALDEHYDE: MOLECULAR ORBITAL INTERACTION
作者: Jin, Bing1, 2;  Wang, Dongsheng1;  Liu, Jianyong1
关键词: Photodissociation ;  Ca+ ;  formaldehyde ;  molecular orbital interaction ;  B2-PLYP ;  TD-DFT
刊名: JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
发表日期: 2011-06-01
DOI: 10.1142/S0219633611006499
卷: 10, 期:3, 页:349-358
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
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.
关键词[WOS]: PHOTODISSOCIATION SPECTROSCOPY ;  PHOTOINDUCED REACTIONS ;  INFRARED-SPECTROSCOPY ;  MG+-ACETALDEHYDE ;  IR SPECTROSCOPY ;  WAVE-PACKET ;  DYNAMICS ;  ION ;  COMPLEXES ;  CHEMISTRY
语种: 英语
WOS记录号: WOS:000293397000007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142306
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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