PhysChemComm最新文献_第7页

Extreme high rotational excitation of ClO ClO的极高旋转激励

PhysChemComm Pub Date : 2001-01-01 DOI: 10.1039/B108052K

R. Aures, K. Gericke, M. Kawasaki, C. Maul, Y. Nakano, G. Trott-Kriegeskorte, Zhenya Wang

引用次数: 1

On the dimers of the VIB group: a new NIR electronic state of Mo2 VIB基团二聚体:Mo2的新近红外电子态

PhysChemComm Pub Date : 2001-01-01 DOI: 10.1039/B104063B

D. Kraus, M. Lorenz, V. Bondybey

引用次数: 21

Ab initio study of ammonium perchlorate combustion initiation processes: unimolecular decomposition of perchloric acid and the related OH + ClO3 reaction 高氯酸铵燃烧起爆过程的从头计算研究:高氯酸的单分子分解及相关的OH + ClO3反应

PhysChemComm Pub Date : 2001-01-01 DOI: 10.1039/B109523B

R. Zhu, M. Lin

{"title":"Ab initio study of ammonium perchlorate combustion initiation processes: unimolecular decomposition of perchloric acid and the related OH + ClO3 reaction","authors":"R. Zhu, M. Lin","doi":"10.1039/B109523B","DOIUrl":"https://doi.org/10.1039/B109523B","url":null,"abstract":"The unimolecular decomposition of HClO 4 has been investigated at the G2M//B3LYP/6-311+G(3df, 2p) level of theory. Above 500 K, the decomposition process was found to depend strongly on pressure below 200 atm. The rate constants at the high- and low-pressure limits were predicted to be k 1 ∞ = 1.5 × 10 17 exp(–26500/T) s –1 and k 1 0 = 3.39 × 10 30 T –10.9 exp(–29430/T) cm 3 molecule –1 s –1 , respectively. Under the atmospheric-pressure condition, the predicted first-order rate coefficient for the temperature range 300–3000 K, k 1 = 5.0 × 10 51 T –11.64 exp(–30700/T) s –1 , agrees reasonably with experimental data obtained at 550–750 K by different experimental groups. We have also calculated the rate constants for the bimolecular reaction of OH with ClO 3 producing HClO 4 by association/stabilization and HO 2 + ClO 2 by association/fragmentation. At the high-pressure limit, the rate constants can be given as:k –1 = 3.2 × 10 –10 T 0.07 exp(–25/T) cm 3 molecule –1 s –1 and k 2 = 2.1 × 10 –10 T 0.09 exp(–18/T) cm 3 molecule – 1 s –1 , respectively, for the temperature range 300–3000 K. Under the atmospheric pressure condition, the OH + ClO 3 reaction produces predominately the HO 2 + ClO 2 products.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":"4 1","pages":"127-132"},"PeriodicalIF":0.0,"publicationDate":"2001-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82539367","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 10

Molecules as products; the good, the bad and the eccentric 分子作为产物;好的，坏的和古怪的

PhysChemComm Pub Date : 2001-01-01 DOI: 10.1039/B108077F

A. J. McCaffery, R. Marsh

{"title":"Molecules as products; the good, the bad and the eccentric","authors":"A. J. McCaffery, R. Marsh","doi":"10.1039/B108077F","DOIUrl":"https://doi.org/10.1039/B108077F","url":null,"abstract":"Guided by experimental findings, we develop a nuclear dynamical theory of molecular collisions that accounts quantitatively for product distributions in a wide range of inelastic and reactive processes. Two simple equations are sufficient for this purpose. The first represents the principal mechanism by which linear momentum of relative motion is converted to angular momentum via a torque arm of molecular dimension. The second is a statement of energy conservation and this (together with the requirement that products be formed in well-defined quantum states) constitutes the boundary condition within which the mechanism must operate. Boundary conditions vary widely with system and with process and give great variety to the final rotational state distributions. Both equations may be represented in velocity–angular momentum diagrams from which the origins of the characteristic features of many processes, particularly their product rotational state distributions, may be identified. Quantitative calculations reproduce experimental data over a wide range of inelastic and reactive collisions and for molecules in low-lying or highly excited states. Input data in the calculations consists of little more than atomic mass, bond length and velocity distributions (and reaction enthalpy for reactive processes). Collisional behaviour in this model is characteristic of an individual molecule and we outline the beginnings of a classification scheme that categorises molecules as good (efficient) or bad (inefficient) in terms of their ability to convert linear-to-angular momentum within the constraints appropriate to system and process. Molecules such as the hydrides of heavier elements fall into a category we term ‘eccentric’ as a result of unusual (but predictable) collisional properties.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":"131 1","pages":"112-126"},"PeriodicalIF":0.0,"publicationDate":"2001-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73758279","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Time-lapse potentiometric imaging of active filiform corrosion using a scanning Kelvin probe technique 利用扫描开尔文探针技术对活性丝状腐蚀进行延时电位成像

PhysChemComm Pub Date : 2001-01-01 DOI: 10.1039/B100835H

Geraint Williams, H. McMurray, D. Hayman, P. Morgan

引用次数: 11

Entrapment and catalytic activity of gold nanoparticles in amine-functionalized MCM-41 matrices synthesized by spontaneous reduction of aqueous chloroaurate ions 金纳米粒子在氯金酸盐离子自发还原合成的胺功能化MCM-41基质中的包裹和催化活性

PhysChemComm Pub Date : 2001-01-01 DOI: 10.1039/B101056P

Priyabrata Mukherjee, C. Patra, R. Kumar, M. Sastry

引用次数: 23

Surface enhanced Raman scattering from bare cobalt electrode surfaces 裸钴电极表面增强的拉曼散射

PhysChemComm Pub Date : 2001-01-01 DOI: 10.1039/B105667K

D. Wu, Yong Xie, B. Ren, J. W. Yan, B. Mao, Z. Tian