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1.
Robert G. Parr 《International journal of quantum chemistry》1994,49(3):135-144
The helium atom in its ground state, subject to strong magnetic fields, is treated using a variational method. Trial functions consisting of Gaussians with nonlinear parameters variationally optimized are used. The form of these functions is a generalized s-symmetry-state properly modified to admit spatial deformation along the direction on which the magnetic field is applied. © 1994 John Wiley & Sons, Inc. 相似文献
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E. V. McCloskey A. Dey R. M. Parr N. Aras A. Balogh J. Bostock A. Borell S. Krishnan G. Lobo L. L. Qin Y. Zhang S. Cvijetic V. Zaichick M. Lim-Abraham K. Bose S. Wynchank G. V. Iyengar 《Journal of Radioanalytical and Nuclear Chemistry》2004,259(2):341-345
In 1994, the International Atomic Energy Agency (IAEA) initiated a 5-year Co-ordinated Research Project (CRP) to determine
geographical and racial differences in peak bone mineral density (BMD) in men and women aged 15-49 years. The study demonstrates
that there are distinct global differences in BMD at the hip and spine in both men and women approximating to one population
standard deviation between populations with the highest and lowest BMD. These differences persist following adjustments for
age, sex and body size. Such information is valuable in understanding the reasons for global differences in fracture rate
and predicting future trends in fracture incidence.
This revised version was published online in August 2006 with corrections to the Cover Date. 相似文献
4.
The photoelectron asymmetry parameter, β, is reported for individual vibrational levels of H2+(X2Σg+) formed by photoionization of H2(X1Σg+) at wavelengths of 736, 584, 461 and 304 Å. At 584 Å, β, exhibits a monotonic increase with vibrational quantum number (decreasing photoelectron kinetic energy) confirming the trend predicted by Itikawa. 相似文献
5.
R. M. Parr A. Fajgelj R. Dekner H. Vera Ruiz F. P. Carvalho P. P. Povinec 《Analytical and bioanalytical chemistry》1998,360(3-4):287-290
For many years the International Atomic Energy Agency (IAEA) has been promoting analytical quality assurance and quality control in its Member States with emphasis on measurands that are amenable to analysis by nuclear and related techniques, i.e. radionuclides, trace elements, and stable isotopes. This paper reviews briefly the rationale for some of these activities, particularly in relation to the needs of participants in developing countries arising out of co-ordinated research programmes, technical co-operation projects and global and regional networks. Emphasis is given to biological and environmental reference materials with a matrix of natural origin. Also described are some activities arising out of the requirements of ISO-25 and other relevant international quality standards. 相似文献
6.
First field free region metastable fragmentations of (η6-PhCH3)Cr(CO)3 have been examined by means of the linked scan technique. The molecular ion is shown to fragment exclusively by single and multiple CO loss. The ion [C7H8Cr(CO)2]+? also fragments directly to [C7H8Cr]+?. 相似文献
7.
Libero J. Bartolotti Robert G. Parr Yoram Tal 《International journal of quantum chemistry》1988,34(6):509-515
A perturbation expansion which connects the hydrogenic limit energy density functional to the Thomas–Fermi functional is discussed. This perturbation series, where the Coulomb energy density functional is treated as the perturbation to the hydrogenic limit functional, is, in fact, the q = (N/Z) expansion of Thomas–Fermi theory. A truncated form of the first-order correction to the functional provides further insight into the model which treats the ground state energy as a local functional of the electron density. 相似文献
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In the course of investigations on equestrian supplemental products for the presence of doping substances, two products were found to contain forbidden substances. As reported earlier a plant extract (Mexican cactus extract) named “Energy 5” contained the anabolic androgenic steroids (AAS) stanozolol, 17β-hydroxy-17α-methyl-5α-androstane-3β-ol (3β,5α-THMT) as well as mestanolone not declared on the label. In the present study, a product called “Super Kalm Paste” was tested. Analysis by gas chromatography - mass spectrometry (GC-MS) revealed that the preparation contained the class I anti-arrhythmics quinine (trade names KinidinTM, Durules) and cinchonine. The samples were prepared according to a sample preparation procedure established for anabolic steroids in nutritional supplements for humans. The sample treatment comprised the extraction and purification of the analytes as well as the chemical conversion with N-methyl-N-trimethylsilyl-trifluoracetamide (MSTFA) to yield the trimethylsilyl (TMS)-derivatives. To verify whether the administration of such products could lead to positive doping tests, a pilot excretion study on “Energy 5” was conducted with two geldings, and urine samples were collected. Gas chromatography - high resolution mass spectrometry (GC-HRMS) after solid phase extraction and mixed derivatisation has demonstrated the presence of the stanozolol metabolite 16β-hydroxy-stanozolol in urine samples after “Energy 5” application. 相似文献
10.
Molecular-orbital calculations, using the INDO procedures, were carried out on the tautomers of 1, 2, 4-triazole and its benzo-derivative as well as on 1, 2, 5-oxadiazole and its benzo-derivative. Calculations of the transition energy as well as the dipole moment helped to predict the predominant tautomer in an equilibrium mixture. The correspondence between the calculated and observed data is satisfactory. The results of calculations indicated some differences in the electronic structures of the tautomers of a compound. 相似文献