【摘 要】
：
T The reaction of Au+(1S,3D)with CS2 has been investigated at the B3LYP and CCSD(T)levels of theory.The identified reaction pathways revealed that the experimen
【机 构】
：
Faculty of Chemistry,Department of Chemistry
【基金项目】
：
the General Program of the Applied Basic Research of Science and Technology Department of Yunnan Province;the Scientific Research Fund of Yunnan Provincial Education Department;the Key Lab
论文部分内容阅读
T The reaction of Au+(1S,3D)with CS2 has been investigated at the B3LYP and CCSD(T)levels of theory.The identified reaction pathways revealed that the experimentally observed products,AuS+ and AuCS+,can be produced by the insertion of Au+ into C-S bond.The calculated energetics shows that the reactions on singlet surface lead to excited-state products,AuS+(1Σ)+ 1CS and AuCS+(1Σ)+ 1S,and have notable energy barriers,whereas the reactions on triplet surface producing the ground state products of AuS+(3Σ)+ 1CS and AuCS+(1Σ)+ 3S are energetically much more favorable.This result suggests that the minor formations of AuS+ and AuCS+ observed in the previous experiment under room-temperature condition should result from the reactions of excited-state Au+(3D)with CS2.Further,the possibility for singlet-triplet surface crossing was also discussed by approximately determining the crossing region.
其他文献
一般认为公务人员考试制度出现在隋唐时期，然而其根源可远溯至汉代，且在六朝就已经趋于成熟。这种考试虽然只是入官的途径之一，但却大大有助于整个社会对于行政官员能力的信心维
从六朝建康所建立的各种高等学府来看，由于公立学校教学效果往往差强人意，统治者转而重视并资助私人学馆的发展，私人学馆因此十分兴盛，从而带来了南朝教育的创新局面。南朝私人学
A rapid and eco-friendly one-pot protocol for the synthesis of nitriles has been developed by treating various araldehydes bearing electron withdrawing as well
T A new three-dimensional supramolecular[Ce2(2,5-pydc)3(H2O)2](1)has been hydrothermally synthesized at 180℃ and characterized by single-crystal X-ray diffract
The treatment of infants with established bronchopulmonary dysplasia (BPD) remains a common,frustrating and expensive problem in neonatology,pediatric pulmonolo
Two haptens of 3-[(5-amino-furan-2-ylmethylene)amino]oxazolidin-5-one(FZ-NH2)and 3-{[(4-carboxypbenyl)methylene]-amino}-2-oxazolidinone(CPAOZ)were synthesized.F
Rh nanoparticles stabilized by PEG-substituted triphenyl-phosphine(PETPP,P[C6H4-p-(OCH2CH2)nOH]3)combining double stabilization effects demonstrated high activi
The photopromoted carbonylation of chloroalkanes with carbon monoxide catalyzed by cobalt compounds[Co(OAc)2,CoCl2]in the presence of KI was carried out under a
T The new title compound 2-methoxy-benzoic acid 2-oxo-3-(2,4,6-trimethyl-phenyl)-1-oxa-spiro[4.4]non-3-en-4-yl ester(3,C25H26O5)has been synthesized by the cond
The selective bulk liquid membrane and polymer membrane transports of Ag(Ⅰ)from an aqueous solution containing seven metal cations,Co(Ⅱ),Ni(Ⅱ),Cu(Ⅱ),Zn(Ⅱ),