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141.
Ab initio molecular orbital calculations using the STO3-21G basis set has been carried out for the cluster series Na
n
+
, Na
n
, and Na
n
–
(wheren=2–7). The basis set is shown to be reliable compared with more extensive basis sets at the Hartree-Fock level. Thirty-one optimized structures are reported and discussed, many of which (especially for the anions) have not been considered. The STO3-21G//STO3-21G calculations suggest that for most of the species the optimum geometries are planar. In particular, the optimized structures for the anionic species should provide a starting point for more sophisticated configuration interaction calculations. 相似文献
142.
A reactive ionized cluster beam technique (RICB) which was composed of a conventional ICB source and a radical beam source has been used to deposit stable and metastable polycrystalline AlNx (0x1) films. Using in-situ high energy electron diffraction (HEED) at grazing incidence geometry, crystallographic properties such as structure, preferred orientation and interplanar dspacing values were determined and the relation to deposition parameters investigated. It could be shown that the simultaneous use of the ICB technique and a radical beam source to separately control the kinetic energy of the Al ions and the dissociation rate of molecular nitrogen, allows AlN films to be deposited with variable composition and crystal structures. In-situ HEED used in the transmission mode is an effective tool to investigate the crystallography of growing compound films such as AlNx. 相似文献
143.
Wieslaw Wojnowski Barbara Becker Karl Peters Eva-Maria Peters Hans Georg von Schnering 《无机化学与普通化学杂志》1987,553(10):287-292
Structure of Pentaphenyldisilane For the first time Pentaphenyldisilane was prepared by Gilman and Goodman. It is produced by the reaction of Ph3SiLi with Ph2ClSiH. The crystal structure presents an ideally staggered conformation. The distance d(Si? Si) = 235.7 pm corresponds to a normal single bond length. This emphasizes the complete relief of the central Si? Si bond by the insertion of only one hydrogen atom. 相似文献
144.
Eberhard Bothe Man Nien Schuchmann Dietrich Schulte-Frohlinde Clemens von Sonntag 《Photochemistry and photobiology》1978,28(4-5):639-643
Abstract— In aqueous solutions α-hydroxyalkylperoxyl radicals undergo a spontaneous and a base catalysed HO2 elimination. From kinetic deuterium isotope effects, temperature dependence, and the influence of solvent polarity it was concluded that the spontaneous reaction occurs via an HO2 elimination followed by the dissociation of the latter into H+ and O2 - . The rate constant of the spontaneous HO2 elimination increases with increasing methyl substitution in α-position ( k (CH2 (OH)O2 ) < 10s-1 k (CH3 CH(OH)O2 ) = 52s-1 k ((CH3 )2 C(OH)O2 ) = 665 s-1 ). The OH- catalysed reaction is somewhat below diffusion controlled. The mixture of peroxyl radicals derived from polyhydric alcohols eliminate HO2 at two different rates. Possible reasons for this behaviour are discussed. The mixture of the six peroxyl radicals derived from d -glucose are observed to eliminate HO2 with at least three different rates. The fastest rate is attributed to the HO2 elimination from the peroxyl radical at C-l ( k > 7000s-1 ). Because of the HO2 eliminations the peroxyl radicals derived from d -glucose do not undergo a chain reaction in contrast to peroxyl radicals not containing an α-OH group. In competition with the first order elimination reactions the α-hydroxylalkylperoxyl radicals undergo a bimolecular decay. These reactions are briefly discussed. 相似文献
145.
Rate coefficients for the collisional quenching of O2*(1Δg) by NO and CO2 at 2–8 torr and 300 K have been determined. kNO = (2.48 ± 0.23) × 10?17 cm3 molecule?1 s?1 and = (2.56 ± 0.12) × 10?18 cm3 molecule?1 s?1. 相似文献
146.
W. von Niessen 《Chemical physics》1975,10(2-3)
The valence ionization potential (IPs) of pyridine and phosphoridine are studied by an ab initio many-body approach which includes the effects of electron correlation and reorganization beyond the Hartree-Fock approximation. For pyridine the order of the first three IPs is a2(π), a1(n), b1(π), but the IPs of the a2 and a1 orbitals are so close together that they have to be regarded as identical in binding energy, which is also concluded from experiment. Whereas for pyridine the ordering of the IPs calculated in the HF approximation is incorrect, it is correct for phosphoridine. For this latter molecule the first three ionization potentials are due to ionization from the b1(π), a2(π), and a1(n) orbitals. Several one-electron properties are calculated and compared with experimental and other theoretical data. The localized molecular orbitals are discussed as well. 相似文献
147.
Wolfgang von Niessen 《Theoretical chemistry accounts》1974,33(1):7-47
SCF wave functions have been calculated using a minimal atomic basis set of Gaussian lobe functions for the para-, meta-, and ortho-forms of the molecules C6H4XY, where X, Y can be either of CN, OH, or F. It is found that in all cases the total energies increase in the sequence meta-, para-, ortho-compound. For the molecules containing the CN group the energy differences are extremely small (0.1–1 kcal/mole) for the other molecules they are one to two orders of magnitude larger. The reliability of these results is discussed. The theory of molecules in molecules is applied to these cases. The wave function of C6H4XY is constructed from the fragments C6H5X and HY by transferring some of the localized orbitals of the wave functions of the fragments and recalculating the orbitals in the region of interaction. For the molecules containing the CN group the energy differences are too small so that they are not correctly reproduced except by the most exact calculations, which involve no approximations other than the transfer of localized orbitals. For the other molecules satisfactory results are obtained. 相似文献
148.
The reaction of cycloheptane, cyclooctane, and cyclododecane with carbon monoxide under pressure in the presence of anhydrous aluminium chloride has been investigated. Cycloheptane leads to acetylcyclohexane and trans-2-methyl-cyclohexane carboxylic acid as main products. Cyclooctane yields 3- and trans-4-acetyl-methylcyclohexane and various dimethylcyclohexane carboxylic acids. From cyclododecane a mixture of numerous ketones has been obtained besides a mixture of acids. 相似文献
149.
Herbert Alber und Maria von Renzenberg 《Fresenius' Journal of Analytical Chemistry》1931,86(1-4):114-127
Zusammenfassung Die Beobachtung von Schlieren mit dem unbewaffneten Auge, die sogenannte visuelle Methode, erweist sich als ein Verfahren, das seinen Hauptvorteil in der ausserordentlich grossen Einfachheit besitzt. Das Fehlen jeder besonderen optischen Einrichtung ist ein so erheblicher Vorteil, dass in den meisten Fällen der Nachteil einer etwas geringeren Empfindlichkeit (n =0,0001–0,0002) aufgehoben wird, wenn er nicht sogar erwünscht ist.Überall dort, wo man rasch und ohne spezielle Hilfsmittel Schlierenbeobachtungen vornehmen will, wird die visuelle Methode geeignet sein, während das Schlierenmikroskop für die Betrachtung von sehr schwachen Schlieren und besonders für das Studium von doppeltschattierten. Schlieren vorzuziehen ist.Mittels der visuellen Methode können wir auch zahlenmäßige Angaben über die Schlierenintensität machen, also Messungen der Schlierenstärke vornehmen, wobei der Messbereich des Schlierenmikroskops bei allerdings verminderter Empfindlichkeit bis zu höheren Unterschieden in den Brechungsindices von Fliess- und Standprobe (n bis 0,0250) ergänzt wird.Die praktische Verwendbarkeit der visuellen Methode ist in vielen Parallelversuchen mit dem Schlierenmikroskop und in einigen speziellen Versuchsreihen, über welche in einer der folgenden Mitteilungen berichtet werden soll, bewiesen worden.Wir haben schon an anderer Stelle bemerkt, dass es bei der hier geübten Art des Zusammenarbeitens oft schwer ist, dem Anteil gerecht zu werden, der dem einzelnen Mitarbeiter zukommt. Die vorliegende Mitteilung setzt sich aus Material zusammen, das teilweise der Doktordissertation von Frl. Maria von Rentenberg entnommen, teilweise von Dr. H. Alber selbst gesammelt worden ist. Letzterem bin ich auch für die Arbeit dankbar, die er bei der Zusammenstellung der Abhandlung geleistet hat. 相似文献
150.
Nikolaus von der Heydt Irmgard von der Heydt 《Zeitschrift für Physik B Condensed Matter》1980,37(3):249-264
The driven system of conducting channels in a nerve membrane is investigated. A current flow generates a coupling between the channels: the current through a channel is influenced by the presence of other conducting channels via the deformation of the equipotential surfaces within the media adjacent to the membrane. We derive an integral equation for the membrane voltageV(s) (s in the membrane plane) and solve it for different membrane conductance distributions(s) including models for stochastic distributions of conducting channels.V(s) is a nonlinear functional of(s). The system of coupled channels is compared with an Ising model. The system exhibits a multi-channel interaction which can be characterized by two different rangesd
int andD
1. For a mean channel distanced
0d
int interaction effects are negligible, and ford
0D
1 all channel-voltages are equal and thus represent a mean-field for the channels. Increasing conductivity of the medium decreasesd
int and increasesD
1. With experimental data on sodium channels in nerve membranes we find:d
intd
0, i.e. a 50% decrease of the channel-voltages by the interaction, andD
1103104
d
0, which indicates mean-field behaviour of the channels. In a subsequent paper we shall treat the statistics of channels which open and close stochastically under the influence of the local membrane voltage. 相似文献