排序方式: 共有35条查询结果,搜索用时 31 毫秒
1.
The conformational energies, rotational barrier heights and molecular structures in C(CH2X)4 molecules (X=F, Cl, Br) based on molecular-mechanics calculations have been obtained. The results from these calculations are compared with the experimental gas-phase results. 相似文献
2.
Aihara H Alston-Garnjost M Bakken JA Barbaro-Galtieri A Barnes AV Barnett BA Bengtsson H Blumenfeld BJ Bross AD Buchanan CD Chamberlain O Chien C Clark AR Cordier A Dahl OI Day CT Derby KA Eberhard PH Fancher DL Fujii H Fujii T Gabioud B Gary JW Gorn W Hadley NJ Hauptman JM Hofmann W Huth JE Hylen J Kamae T Kaye HS Kenney RW Kerth LT Koda RI Kofler RR Kwong KK Layter JG Lindsey CS Loken SC Lu X Lynch GR Madansky L Madaras RJ Maruyama K Marx JN Matthews JA Melnikoff SO Moses W Nemethy P 《Physical review letters》1985,54(4):270-273
3.
The third-rank electric hypershieldings at the nuclei of four small molecules have been evaluated at the Hartree-Fock level of theory in the Hellmann-Feynman approximation. The nuclear electric hypershieldings are closely related to molecular vibrational absorption intensities and a generalization of the atomic polar tensors (expanded in powers of the electric field strength) is proposed to rationalize these intensities. It is shown that the sum rules for rototranslational invariance and the constraints imposed by the virial theorem provide useful criteria for basis-set completeness and for near Hartree-Fock quality of nuclear shieldings and hypershieldings evaluated in the Hellmann-Feynman approximation. Twelve basis sets of different size and quality have been employed for the water molecule in an extended numerical test on the practicality of the proposed scheme. The best results are obtained with the R12 and R12+ basis sets, designed for the calculation of electronic energies by the explicitly correlated R12 method. The R12 basis set is subsequently used to investigate three other molecules, CO, N2, and NH3, verifying that the R12 basis consistently performs very well. 相似文献
4.
Mehdi Pishahang Egil Bakken Svein Stølen Christopher Ian Thomas Paul Inge Dahl 《Ionics》2013,19(6):869-878
The oxygen non-stoichiometry and redox thermodynamic properties of the LaFe1 ? x Co x O3 ? δ system (x?=?0.25 and 0.75) are studied. At low temperatures, the LaCoO3 and LaFeO3 systems show partial solid solubility. At 1,273 K (in air), both compounds are single phases and are orthorhombic and rhombohedral for x?=?0.25 and 0.75, respectively. Thermogravimetry has been used to measure the oxygen non-stoichiometry versus oxygen partial pressure at three temperatures, 1,223, 1,273, and 1,323 K. Redox thermodynamic quantities are extracted directly from the oxygen non-stoichiometry curves. The extracted enthalpies of oxidation do not vary significantly with stoichiometry, and for x?=?0.25 and 0.75, they are ?640?±?60 and ?440?±?60 kJ (mol O2)?1, respectively. Ideal solid solution thermodynamic models are used to analyze the redox mechanisms. 相似文献
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Bakken V Danovich D Shaik S Schlegel HB 《Journal of the American Chemical Society》2001,123(1):130-134
Molecular dynamics has been used to investigate the reaction of a series of ketyl anion radicals and alkyl halides, CH2O(*)(-) + CH3X (X = F, Cl, Br) and NCCHO(*)(-) + CH3Cl. In addition to a floppy outer-sphere transition state which leads directly to ET products, there is a strongly bound transition state that yields both electron transfer (ET) and C-alkylated (SUB(C)) products. This common transition state has significant C-- C bonding and gives ET and SUB(C) products via a bifurcation on a single potential energy surface. Branching ratios have been estimated from ab initio classical trajectory calculations. The SUB(C) products are favored for transition states with short C--C bonds and ET for long C--C bonds. ET reactivity can be observed even at short distances of r(C)(-)(C) = ca. 2.4 A as in the transition state for the reaction NCCHO(*)(-) + CH3Cl. Therefore, the ET/SUB(C) reactivity is entangled over a significant range of the C--C distance. The mechanistic significance of the molecular dynamics study is discussed. 相似文献
7.
Graves David B. Bakken Lars B. Jensen Morten B. Ingels Rune 《Plasma Chemistry and Plasma Processing》2019,39(1):1-19
Plasma Chemistry and Plasma Processing - Improved utilization of organic waste for fertilizer has significant worldwide economic and ecological potential and the use of plasma can help unlock this... 相似文献
8.
Influence of the Electromagnetic Forces on Momentum and Heat Transfer in a 3-Phase ac Plasma Reactor
Ravary Benjamin Fulcheri Laurent Bakken Jon Arne Flamant Gilles Fabry Fredéric 《Plasma Chemistry and Plasma Processing》1999,19(1):69-89
A new 3-phase ac plasma reactor has been developed within the framework of research on hydrocarbon cracking for the production of carbon black and hydrogen.
(1,2)
One of the main characteristics of the system is related to the 3-phase, 50 Hz ac current plasma generator which induces a very particular arc motion affecting the heat and mass transfer inside the reactor. In a first step, the general flow inside the reactor in the absence of hydrocarbon injection has been studied. A simplified approach to characterize the heat and mass transfer inside the reactor is presented in this paper. The arc zone analysis is carried out simultaneously by a theoretical analysis of the electromagnetic forces and by an ultrahigh-speed cine-camera analysis. The flow in the reactor is modeled with a CFD commercial code. Results are compared with experimental temperature measurements. 相似文献
9.
Sekiguchi O Bakken V Uggerud E 《Journal of the American Society for Mass Spectrometry》2004,15(7):982-988
The unimolecular chemistry of protonated formic acid, [HCOOH]H(+), has been investigated by analyzing the fragmentation of metastable ions (MI) during flight in a sector mass spectrometer, and by proton transfer to formic acid in a Fourier-transform ion cyclotron resonance (FT-ICR) mass spectrometer. High level ab initio calculations have been used to model the relevant parts of the potential energy surface (PES). In addition, ab initio direct dynamics calculations have been conducted, tracing out 60 different reaction trajectories. The only stable isomer in the mass spectrometric experiments is HC(OH)(2)(+), which is the precursor to both observed ionic products, HCO(+) and H(3)O(+), via the same saddle point of the potential energy surface. The detailed motion of the dissociating molecule during passage of the post-transition state region of the PES therefore determines which product ion is formed. After passing the TS a transient HC(O)OH(2)(+) molecule is first formed. High total energy increases the probability that the nascent water molecule will have sufficient speed to escape the HCO(+) moiety. Otherwise, typically at low energies, the two units recombine, upon which intra-complex proton transfer is very likely. Eventually, this will give the more stable H(3)O(+). 相似文献
10.
Daniel E. Bakken Sriram V. Narasimhan Karen J.L. Burg Bruce Z. Gao 《Macromolecular Symposia》2005,227(1):335-344
250,000 Americans suffer from spinal cord injury caused by vehicular, work, and sports related accidents[1]. After injury to the spinal cord, axons do not have the capability of regenerating across the lesioned site. To understand the mechanisms of axon regeneration and to identify a better method of regeneration, a new technique for mimicking and studying the in vivo cellular environment is needed. To meet this goal, we have developed a laser cell micropatterning system that uses a weakly focused laser beam to pattern both biological cells and nonbiological particles for the study of various cell-cell-polymer interactions. Using this system, we have successfully copatterned neurons, glial cells, and polymer microspheres into a viable matrix. These copatterns allow us to study the effects nerve growth factor has, when released from a degradable polymer microsphere, on a single neuron within a specific arrangement of multiple cell types. 相似文献