PhysChemComm最新文献_第5页

Theoretical study of [4 + 2] cycloadditions of some 6- and 5-member ring aromatic compounds on the Si(001)-2 × 1 surface: correlation between binding energy and resonance energy Si(001)-2 × 1表面上一些6元和5元环芳香族化合物[4 + 2]环加成的理论研究:结合能和共振能的关系

PhysChemComm Pub Date : 2001-06-21 DOI: 10.1039/B104187H

Xin Lu, M. Lin, Xin Xu, Nanqin Wang, Qianer Zhang

引用次数: 5

Quantum computing and nuclear magnetic resonance 量子计算和核磁共振

PhysChemComm Pub Date : 2001-06-12 DOI: 10.1039/b103231n

J. A. Jones

引用次数: 16

Energy transfer efficiency distributions in polymers in solution during folding and unfolding 聚合物在折叠和展开过程中的能量传递效率分布

PhysChemComm Pub Date : 2001-05-07 DOI: 10.1039/B200595F

G. Srinivas, B. Bagchi

引用次数: 1

MIDIX basis set for the lithium atom: Accurate geometries and atomic partial charges for lithium compounds with minimal computational cost 锂原子的MIDIX基础设置:精确的几何形状和锂化合物的原子部分电荷与最小的计算成本

PhysChemComm Pub Date : 2001-01-01 DOI: 10.1039/B105076C

Jason D. Thompson, P. Winget, D. Truhlar

{"title":"MIDIX basis set for the lithium atom: Accurate geometries and atomic partial charges for lithium compounds with minimal computational cost","authors":"Jason D. Thompson, P. Winget, D. Truhlar","doi":"10.1039/B105076C","DOIUrl":"https://doi.org/10.1039/B105076C","url":null,"abstract":"We present a MIDIX basis set for Li that accurately predicts geometries, charge distributions, and partial atomic charges for a test set of compounds at a reasonable cost. MIDIX basis sets, which are also called MIDI!, are heteroatom-polarized split-valence basis sets in which the polarization functions are optimized in order to predict realistic molecular geometries and atomic partial charges. The MIDIX basis set uses the core, inner valence, and outer valence basis functions of the MIDI basis set plus an additional Gaussian basis function. We optimized the p exponent to obtain realistic predictions of geometry, density dipole moments, and Lowdin dipole moments at the Hartree–Fock and hybrid density functional levels of theory, using the mPW1PW91 hybrid density functional for the latter. The MIDIX basis set predicts Hartree–Fock geometries and Hartree–Fock and hybrid density functional Lowdin dipole moments more accurately than either the 3-21G(d) or 6-31G(d) basis set for most of the compounds in our training set. It also predicts more accurate Hartree–Fock and hybrid density functional density dipole moments than the 3-21G(d) basis set. The present results show that the basis set is expected to be very useful for calculating geometries and electrostatic properties of lithium compounds containing H, C, N, O, F, Si, P, S, Cl, Br, and I, especially organolithium and lithium–sulfur compounds.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":"EM-19 2","pages":"72-77"},"PeriodicalIF":0.0,"publicationDate":"2001-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72612690","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: 11

Assignment of the near-UV absorption spectrum of C60 C60近紫外吸收光谱的确定

PhysChemComm Pub Date : 2001-01-01 DOI: 10.1039/B109221A

A. Sassara, G. Zerza, M. Chergui

引用次数: 1

The self-reaction of hydroperoxyl radicals: ab initio characterization of dimer structures and reaction mechanisms 羟基自由基的自反应:二聚体结构和反应机理的从头表征

PhysChemComm Pub Date : 2001-01-01 DOI: 10.1039/B107602G

R. Zhu, M. Lin

{"title":"The self-reaction of hydroperoxyl radicals: ab initio characterization of dimer structures and reaction mechanisms","authors":"R. Zhu, M. Lin","doi":"10.1039/B107602G","DOIUrl":"https://doi.org/10.1039/B107602G","url":null,"abstract":"The global potential energy surfaces of singlet and triplet H 2 O 4 systems have been searched at the B3LYP/6-311G(d, p) level of theory; their relative energies have been calculated at the G2M(CC5)// B3LYP/6-311G(d, p) level. The results show that the most stable intermediate out of the 11 open-chain and cyclic dimers of HO 2 is the singlet HO 4 H chain-structure with C 1 symmetry which lies 19.1 kcal mol –1 below the reactants. The transition states for the production of H 2 O 2 + O 2 (singlet and triplet), H 2 O + O 3 and H 2 + 2O 2 have been calculated at the same level of theory. The results show that the most favored product channel, producing H 2 O 2 + 3 O 2 , occurs by the formation of a triplet six-member-ring intermediate through head-to-tail association with a dual hydrogen-bonding energy of 9.5 kcal mol –1 . The intermediate fragments to give H 2 O 2 + 3 O 2 via a transition state, which lies below the reactants by about 0.5 kcal mol –1 . There are four channels over the singlet surface which can produce 1 O 2 ; all the transition states associated with these channels lie above the reactants by 2.8–5.6 kcal mol –1 at the G2M level. Similarly, the O 3 and H 2 formation channels also occur over the singlet surface with high energy barriers, 5.2 and 74.2 kcal mol –1 , respectively; their formation is kinetically unimportant.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":"1 1","pages":"106-111"},"PeriodicalIF":0.0,"publicationDate":"2001-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85488530","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: 23

Application of generalized two-dimensional correlation theory to gel permeation chromatographic analysis 广义二维相关理论在凝胶渗透色谱分析中的应用

PhysChemComm Pub Date : 2001-01-01 DOI: 10.1039/B103810A

K. Izawa, T. Ogasawara, H. Masuda, H. Okabayashi, I. Noda

引用次数: 5

The visualisation of chemical processes for electronic publishing and presentations 用于电子出版和演示的化学过程的可视化

PhysChemComm Pub Date : 2001-01-01 DOI: 10.1039/B103982M

P. May

引用次数: 0

Rotational excitation from a molecular mirror: NO scattering from Ru(0001)-(1 × 1)H 分子镜的旋转激发:Ru(0001)-(1 × 1)H的NO散射

PhysChemComm Pub Date : 2001-01-01 DOI: 10.1039/B104823F

B. Berenbak, B. Riedmüller, C. Rettner, D. Auerbach, S. Stolte, A. Kleyn

{"title":"Rotational excitation from a molecular mirror: NO scattering from Ru(0001)-(1 × 1)H","authors":"B. Berenbak, B. Riedmüller, C. Rettner, D. Auerbach, S. Stolte, A. Kleyn","doi":"10.1039/B104823F","DOIUrl":"https://doi.org/10.1039/B104823F","url":null,"abstract":"The rotational state distributions of NO molecules scattered off the (1 × 1)H-covered Ru(0001) surface have been investigated by resonance enhanced multi-photon ionisation (REMPI). Angular and energy distributions reported earlier for this scattering channel, show an angular spread of only ≃8° (θ i = 60°, E i = 2.1 eV), combined with small translational energy loss in the collision (E f /E i = 0.91). These observations suggest scattering from a very weakly corrugated surface, a ‘molecular mirror’, and a high probability to yield cold rotational distributions. The present experiments, however, reveal substantial rotational excitation, accompanied by rotational rainbows for higher quantum numbers (J > 20). The rotational temperatures increase from = 450 K at an incidence energy E i = 0.32 eV, to = 950 K at E i = 1.50 eV. The kinetic to rotational energy transfer efficacy, appears to be slightly higher than for NO scattering of the fairly inert Ag(111) surface. This system has much wider angular spread and larger translational energy losses. Assuming parallel momentum conservation in the collision the observed rotational excitation would lead to an angular spread that is considerably smaller than that observed for an incoming angle of θ i = 15°.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":"34 1","pages":"66-71"},"PeriodicalIF":0.0,"publicationDate":"2001-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89915613","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

Simple suppressing method of thermal runaway in microwave heating of zeolite and its application 沸石微波加热中热失控的简易抑制方法及其应用

PhysChemComm Pub Date : 2001-01-01 DOI: 10.1039/B009067K

Ohgushi Tatsuo, Wakana Akiko

引用次数: 6