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1.
Periodica Mathematica Hungarica - 相似文献
2.
The rotational spectra of three low-energy conformers of thiodiglycol (TDG) (HOCH2CH2SCH2CH2OH) have been measured in a molecular beam using a pulsed-nozzle Fourier-transform microwave spectrometer. To determine the likely conformational structures with ab initio approach, conformational structures of 2-(ethylthio)ethanol (HOEES) (CH3CH2SCH2CH2OH) were used as starting points together with the consideration of possible intramolecular hydrogen bonding in TDG. Three lower-energy conformers have been found for TDG at the MP2=Full/6311G** level and ab initio results agree nicely with experimentally determined rotational constants. In addition, Stark measurements were performed for two of the three conformers for dipole moment determinations, adding to our confidence of the conformational structure matches between experimental observations and ab initio calculations. Of the three lower-energy conformers, one displays a compact folded-like structure with strong hydrogen bonding between the two hydroxyl groups and the central sulfide atom. Two other conformers have relatively open chain-like structures with hydrogen bonding between each of the hydroxyl groups to the central sulfur atom, of which one has pure b-type dipole moment according to the ab initio results. 相似文献
3.
The orthogonality-condition model (OCM), as an approximation method for calculating the overlap and potential overlap functions involved in the form factor of transfer reactions, is tested against microscopic cluster calculations for the 7Li = α + t system. The OCM overlap and potential overlap turn out to depend strongly on the OCM potential although the potentials are chosen so as to produce the same asymptotic phase. Excellent approximations to microscopic overlaps and potential overlaps are, however, obtained by optimizing the OCM potential, so that the OCM may reproduce the microscopic energy surface. In this way the dependence on the OCM potential is traced back to the underlying nucleon-nucleon force. 相似文献
4.
The low-temperature specific heat (LTSH) of the melt-quenched Ni81.5Px- B18.5?x amorphous alloy system, with 0 ? x ? 18.5, is presented. The decomposition of the LTSH into magnetic, lattice and electronic contributions shows that both Debye temperature θD and electronic specific heat coefficient decrease when the concentration of P increases.The electronic density of states N(EF), deduced from γ for various Ni-metalloid alloys, is plotted as a function of the average electronic concentration xZM, where x is the metalloid concentration and ZM is the chemical valence of M. Following Malozemoff et al.'s work, this plot is considered as a representation of the band structure and yields the change of the Fermi level with alloying. 相似文献
5.
Robert L. Kuczkowski Frank J. Lovas R.D. Suenram Robert P. Lattimer Kurt W. Hillig Arthur J. Ashe 《Journal of Molecular Structure》1981
The microwave spectra of 1,4-pentadiyne and 1,4-pentadiyne-1,5-d2 are assigned and rotational and centrifugal distortion constants obtained. A unique structure could not be determined. However, analysis of the moments of inertia indicates that the bond distances in C5H4 are close to typical values found in other related compounds. An interaction involving the acetylene moieties is evidenced by the derived bond angles. The data are consistent with either the central CCC angle being close to the tetrahedral value with the acetylene groups pushed away from linearity by approximately 3–4° or opening of the central CCC angle to about 113° along with linear acetylene groups. A range of structures between these two is also possible. The dipole moment is determined to be 0.516(5) D. 相似文献
6.
The rotational spectra of two conformations of sulfur diimide (HNSNH) are reported. The HNSNH species are produced in a low-pressure microwave discharge of N2 and H2S. The microwave spectrum of the normal isotopic form, HNSNH, and dideutro form, DNSND, of the cis,trans and cis,cis forms have been observed. The electric dipole moment components of both forms have been determined. The molecular structures were determined from the experimental rotational constants and from geometry optimized ab initio calculations with 4-31G Gaussian basis sets and CEP-31G basis sets including polarization. The experimentally and theoretically derived molecular properties are found to be in good agreement. 相似文献
7.
Gillies CW Gillies JZ Amadon SJ Suenram RD Lovas FJ Warner H Malloy R 《Journal of Molecular Spectroscopy》2001,207(2):201-210
Pulsed-beam Fourier transform microwave spectroscopy was used to observe and assign the rotational spectra of the argon-ketene van der Waals complex. Tunneling of the hydrogen or deuterium atoms splits the a- and b-type rotational transitions of H(2)CCO-Ar, H(2)(13)CCO-Ar, H(2)C(13)CO-Ar, and D(2)CCO-Ar into two states. This internal motion appears to be quenched for HDCCO-Ar where only one state is observed. The spectra of all isotopomers were satisfactorily fit to a Watson asymmetric top Hamiltonian which gave A=10 447.9248(10) MHz, B=1918.0138(16) MHz, C=1606.7642(15) MHz, Delta(J)=16.0856(70) kHz, Delta(JK)=274.779(64) kHz, Delta(K)=-152.24(23) kHz, delta(J)=2.5313(18) kHz, delta(K)=209.85(82) kHz, and h(K)=1.562(64) kHz for the A(1) state of H(2)CCO-Ar. Electric dipole moment measurements determined &mgr;(a)=0.417(10)x10(-30) C m [0.125(3) D] and &mgr;(b)=4.566(7)x10(-30) C m [1.369(2) D] along the a and b principal axes of the A(1) state of the normal isotopomer. A least squares fit of principal moments of inertia, I(a) and I(c), of H(2)CCO-Ar, H(2)(13)CCO-Ar, and H(2)C(13)CO-Ar for the A(1) states give the argon-ketene center of mass separation, R(cm)=3.5868(3) ?, and the angle between the line connecting argon with the center of mass of ketene and the C=C=O axis, θ(cm)=96.4 degrees (2). The spectral data are consistent with a planar geometry with the argon atom tilted toward the carbonyl carbon of ketene by 6.4 degrees from a T-shaped configuration. Copyright 2001 Academic Press. 相似文献
8.
We derive a Karhunen–Loève expansion of the Gauss process \( {B}_t-g(t){\int}_0^1{g}^{\hbox{'}}(u)\mathrm{d}{B}_u,t\in \left[0,1\right] \), where (Bt)t?∈?[0,?1] is a standardWiener process, and g?:?[0,?1]?→?? is a twice continuously differentiable function with g(0) = 0 and \( {\int}_0^1{\left(g\hbox{'}(u)\right)}^2\mathrm{d}u=1 \). This process is an important limit process in the theory of goodness-of-fit tests. We formulate two particular cases with the functions \( g(t)=\left(\sqrt{2}/\pi \right)\sin \left(\pi t\right),t\in \left[0,1\right] \), and g(t)?=?t, t?∈?[0,?1]. The latter corresponds to the Wiener bridge over [0, 1] from 0 to 0. 相似文献
9.
The rotational spectrum of methyl phosphonic difluoride has been reinvestigated using a pulsed-molecular-beam Fabry-Perot cavity microwave spectrometer. The enhanced resolution of the Fourier transform microwave (FTMW) spectrometer (compared to the original work done in a conventional Stark spectrometer) has allowed the measurement of small A-E splittings of many of the rotational transitions caused by the internal rotation of the methyl top. The barrier to internal rotation, V3 = 676 (25) cm−1, has been determined experimentally from the A-E splittings of the rotational transitions in the ground vibrational state. This barrier height is substantially lower than the previously determined value for the barrier, which was 1252 (14) cm−1. High-level ab initio calculations at the MP2/aug-cc-pVTZ level predict a barrier to internal rotation of 638 cm−1, in agreement with the experimentally determined value found here. The high sensitivity of the FTMW spectrometer has also permitted the measurement of the 13C and 18O isotopomers in natural abundance. The addition of these two isotopomers has allowed an improved structural determination. 相似文献
10.
The microwave spectrum of furfural was investigated in the frequency range 7 GHz-21 GHz and 49 GHz-330 GHz. The ground and first torsional state of trans-furfural and ground state of cis-furfural were assigned and analyzed. A total of 1720 rotational lines with J up to 100 and Ka up to 53 were assigned to the ground state of trans-furfural, 1406 rotational lines with J up to 100 and Ka up to 48 were assigned to the first torsional state of trans-furfural and 2103 rotational lines with J up to 90 and Ka up to 48 to the ground state of cis-furfural. Accurate sets of centrifugal distortion constants for both conformations have been determined for the first time. The spectra of all 13C and 18O singly substituted isotopic species were observed in natural abundance in the 7 GHz-21 GHz range. Molecular structure co-ordinates, bond lengths and angles of the Kraitchman substitution type (rs) and pseudo-Kraitchman type (rpKr) are derived from the isotopic studies. 相似文献