PhysChemComm最新文献_第3页

Self-organization of triple-stranded carbon nanoropes 三链碳纳米粒子的自组织

PhysChemComm Pub Date : 2002-01-01 DOI: 10.1039/B110151J

C. Su, D. W. Hwang, S. Lin, Bih-Yaw Jin, L. Hwang

引用次数: 9

Adsorption behaviour of DNA bases at the Au(111) electrode DNA碱基在Au(111)电极上的吸附行为

PhysChemComm Pub Date : 2002-01-01 DOI: 10.1039/B208139C

A. P. M. Camargo, H. Baumgärtel, C. Donner

引用次数: 15

Ultrafast vibrational spectroscopy in condensed phases 凝聚相中的超快振动光谱

PhysChemComm Pub Date : 2002-01-01 DOI: 10.1039/B110898K

M. Cho

引用次数: 27

Mesoporous silicates as nanoreactors for synthesis of carbon nanotubes 介孔硅酸盐作为碳纳米管合成的纳米反应器

PhysChemComm Pub Date : 2002-01-01 DOI: 10.1039/B203767J

M. Urbán, Z. Kónya, D. Mehn, Ji Zhu, I. Kiricsi

引用次数: 4

Laser-induced breakdown spectroscopy at metal–water interfaces 金属-水界面激光诱导击穿光谱

PhysChemComm Pub Date : 2002-01-01 DOI: 10.1039/B202597C

Honoh Suzuki, H. Nishikawa, I.‐Yin Sandy Lee

引用次数: 4

Two-dimensional correlation gel permeation chromatography (2D correlation GPC) study of the sol–gel polymerization of octyltriethoxysilane. HCl-concentration dependence 辛烷基三乙氧基硅烷溶胶-凝胶聚合的二维相关凝胶渗透色谱(2D相关GPC)研究。HCl-concentration依赖

PhysChemComm Pub Date : 2002-01-01 DOI: 10.1039/B107635C

K. Izawa, T. Ogasawara, H. Masuda, H. Okabayashi, C. O'Connor, I. Noda

引用次数: 1

Ionic to molecular transition in AlCl3: an examination of the electronic structure AlCl3中离子到分子的转变:电子结构的检验

PhysChemComm Pub Date : 2002-01-01 DOI: 10.1039/B107715E

L. Bernasconi, P. Madden, M. Wilson

{"title":"Ionic to molecular transition in AlCl3: an examination of the electronic structure","authors":"L. Bernasconi, P. Madden, M. Wilson","doi":"10.1039/B107715E","DOIUrl":"https://doi.org/10.1039/B107715E","url":null,"abstract":"AlCl 3 crystallizes as an ionic solid but melts to form a molecular liquid consisting of Al 2 Cl 6 units. In order to see if this transition involves a major change in electronic structure, the dimer and crystal of AlCl 3 are examined with the aid of generalized gradient corrected density functional theory (GGC-DFT) calculations and the electronic wavefunctions examined with the aid of a Wannier localisation transformation of the Kohn–Sham eigenfunctions. The change from octahedral to tetrahedral coordination of Al which is observed on melting has been induced by simply rescaling the unit cell parameters, and the variations in the hybridization of the Wannier orbitals across the transition have been analysed thoroughly. The predominantly ionic character of the interactions across the ionic to molecular transition is confirmed, validating the use of ionic interaction potentials to represent AlCl 3 and related systems. Dipole moments of the single ions have been estimated from the position of the Wannier function centres and they are found to reproduce with remarkable accuracy the values predicted by a polarizable ionic interaction potential. A similar analysis has been carried over to the AlBr 3 –Al 2 Br 6 system, which is known to consist of molecular units in both crystal and gas phase.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":"2 1","pages":"1-11"},"PeriodicalIF":0.0,"publicationDate":"2002-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79865633","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: 22

Dynamics of cluster anions: a detailed look at condensed-phase interactions 簇阴离子动力学:凝聚态相互作用的详细研究

PhysChemComm Pub Date : 2002-01-01 DOI: 10.1039/B209239E

A. Sanov, W. C. Lineberger

引用次数: 24

Molecular conformation in the gas phase and in solution 气相和溶液中的分子构象

PhysChemComm Pub Date : 2002-01-01 DOI: 10.1039/B203810B

P. Butz, G. Tranter, J. Simons

引用次数: 8

More reliable partial atomic charges when using diffuse basis sets 当使用扩散基集时，更可靠的部分原子电荷

PhysChemComm Pub Date : 2002-01-01 DOI: 10.1039/B206369G

Jason D. Thompson, J. D. Xidos, Timothy M. Sonbuchner, C. Cramer, D. Truhlar

{"title":"More reliable partial atomic charges when using diffuse basis sets","authors":"Jason D. Thompson, J. D. Xidos, Timothy M. Sonbuchner, C. Cramer, D. Truhlar","doi":"10.1039/B206369G","DOIUrl":"https://doi.org/10.1039/B206369G","url":null,"abstract":"We present a method that alleviates some of the sensitivity to the inclusion of diffuse basis functions when calculating partial atomic charges from a Lowdin population analysis. This new method locally redistributes that part of the Lowdin population that comes from diffuse basis functions so that the final charges closely resemble those calculated without diffuse functions. We call this method the redistributed Lowdin population analysis (RLPA). The method contains one parameter for each atomic number, and we optimized the parameter for the 6-31+G(d) basis set. The method has been tested on compounds that contain H, Li, C, N, O, F, Si, P, S, Cl, and Br. For a test set of 398 compounds with experimental and high-level theoretical dipole moments, the dipole moments derived from the charges obtained by standard Lowdin population analysis have errors 35% larger than those obtained by the corresponding RLPA using the same basis set. In judging the quality of the RLPA with respect to the test set of dipole moments, we have also found that dipole moments derived from Mulliken population analysis have errors 120% larger than those derived from RLPA for the same basis set. The new method is particularly successful for the 207 systems containing only first row atoms (H, C, N, O, F) for which the errors in the dipole moments computed from the partial atomic charges obtained by standard Lowdin and Mulliken analysis are respectively 115 and 419% larger than those obtained by RLPA.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":"5 1","pages":"117-134"},"PeriodicalIF":0.0,"publicationDate":"2002-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87617607","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: 37