全文获取类型
收费全文 | 104篇 |
免费 | 1篇 |
专业分类
化学 | 54篇 |
力学 | 2篇 |
物理学 | 49篇 |
出版年
2024年 | 1篇 |
2020年 | 2篇 |
2019年 | 2篇 |
2016年 | 2篇 |
2015年 | 2篇 |
2014年 | 1篇 |
2013年 | 5篇 |
2012年 | 8篇 |
2011年 | 4篇 |
2010年 | 8篇 |
2009年 | 3篇 |
2008年 | 10篇 |
2007年 | 3篇 |
2006年 | 6篇 |
2005年 | 9篇 |
2004年 | 2篇 |
2003年 | 1篇 |
2002年 | 6篇 |
2001年 | 4篇 |
2000年 | 2篇 |
1992年 | 1篇 |
1991年 | 1篇 |
1990年 | 1篇 |
1988年 | 1篇 |
1987年 | 1篇 |
1986年 | 2篇 |
1985年 | 1篇 |
1983年 | 4篇 |
1982年 | 2篇 |
1980年 | 1篇 |
1978年 | 1篇 |
1976年 | 3篇 |
1974年 | 1篇 |
1973年 | 2篇 |
1972年 | 2篇 |
排序方式: 共有105条查询结果,搜索用时 15 毫秒
21.
A generalization of the well known atom-diatom scattering hamiltonian to a coordinate system of two lengths and an angle is derived, another special case of which is a previously known bond angle-bond length hamiltonian. Different axis embeddings are also considered. The formalism is applied to the ro-vibrational levels of D2H+, CH+ 2 and HDHe (A 1 A′) and the advantage of a judicious choice of coordinates demonstrated. The vibrational band origins for HDHe*, the first predictions for this system for which previous calculations had failed, are obtained using a new geometrically defined coordinate system. It is suggested that these coordinates might be used to represent isotopically substituted van der Waals complexes. 相似文献
22.
23.
24.
Fourier transform spectra recorded using (a) natural abundance water vapor, (b) H218O-enriched water vapor, and (c) H217O-enriched water vapor are analyzed. The ratio of intensities in three spectra is used to identify 927 lines due to absorption by H218O. Intensities and self-broadening parameters are derived for these lines. Using theoretical linelists, comparisons with previously assigned H216O spectra, and automatic searches for combination differences, 747 lines are assigned. These lines belong to 14 vibrational states in the 3ν+δ and 4ν polyads. Newly determined H218O vibrational band origins include 4ν1 at 13 793.09 cm−1, 3ν1+ν3 at 13 795.40 cm−1, 2ν1+2ν3 at 14 188.82 cm−1, ν1+3ν3 at 14 276.34 cm−1, and 2ν2+2ν2+ν3 at 13 612.71 cm−1. These results are compared with data in HITRAN. 相似文献
25.
T. Yu. Chesnokova B.A. Voronin A.V. Kozodoev J. Tennyson 《Journal of Molecular Spectroscopy》2009,256(1):41-44
A comparison of the atmospheric absorption calculated with different data banks of water vapour absorption lines is made. The HITRAN database, Barber-Tennyson line list (BT2), calculation of Partridge and Schwenke (PS) are considered. The contribution of H2O lines, absent in HITRAN, to the atmospheric transmission, calculated with 10 cm−1 spectral resolution in the 10 000-20 000 cm−1 spectral region is up to 1.5% for a vertical path and 4% for a solar zenith angle of 70 deg. The highest difference is observed in the 940 nm band. The incoming fluxes of solar radiation, measured by a rotating solar spectroradiometer, were modeled with BT2 and HITRAN database. The difference between measured and calculated fluxes does not exceed the instrumental uncertainties. 相似文献
26.
R-matrix calculations on electron collisions with the purine bases found in DNA and RNA (i.e., adenine and guanine) are presented. Resonant anion states of these systems are identified by employing different approximation levels of ab initio theoretical methods, such as the static exchange, the static exchange plus polarization, and the close-coupling methods. The results are compared with other available calculations and experiments. All of these ab initio approximations, which we refer to as a scattering "model," give four shape resonances of (2)A' (π) symmetry within the energy range of 10 eV for both molecules. For adenine, the most sophisticated method, the close-coupling model, gives two very narrow (2)A' (σ) symmetry Feshbach-type resonances at energies above 5 eV. Quantitative results for the total elastic and electronic excitation cross sections are also presented. 相似文献
27.
A general, full-dimensional computational method for the accurate calculation of rotationally and vibrationally excited states of tetra-atomic molecules is further developed. The resulting computer program may be run in serial and parallel modes and is particularly appropriate for molecules executing wide-amplitude motions and isomerizations. An application to the isomerizing acetylene/vinylidene system is presented. Large-scale calculations using a coordinate system based on orthogonal satellite vectors have been performed in six dimensions and vibrational term values and wave functions for acetylene and vinylidene states up to approximately 23 000 cm(-1) above the potential minimum have been determined. This has permitted the characterization of acetylene and vinylidene states at and above the isomerization barrier. These calculations employ more extensive vibrational basis sets and hence consider a much higher density of states than in any variational calculations reported hitherto for this system. Comparison of the calculated density of states with that determined empirically suggests that our calculations are the most realistic achieved for this system to date. Indeed more states have been converged than in any previous study of this system. Calculations on lower lying excited states of acetylene based on HC-CH diatom-diatom coordinates give nearly identical results to those based on orthogonal satellite vectors. Comparisons are also made with calculations based on HH-CC diatom-diatom coordinates. 相似文献
28.
29.
Lodi L Tolchenov RN Tennyson J Lynas-Gray AE Shirin SV Zobov NF Polyansky OL Császár AG van Stralen JN Visscher L 《The Journal of chemical physics》2008,128(4):044304
A valence-only (V) dipole moment surface (DMS) has been computed for water at the internally contracted multireference configuration interaction level using the extended atom-centered correlation-consistent Gaussian basis set aug-cc-pV6Z. Small corrections to these dipole values, resulting from core correlation (C) and relativistic (R) effects, have also been computed and added to the V surface. The resulting DMS surface is hence called CVR. Interestingly, the C and R corrections cancel out each other almost completely over the whole grid of points investigated. The ground-state CVR dipole of H(2) (16)O is 1.8676 D. This value compares well with the best ab initio one determined in this study, 1.8539+/-0.0013 D, which in turn agrees well with the measured ground-state dipole moment of water, 1.8546(6) D. Line intensities computed with the help of the CVR DMS shows that the present DMS is highly similar to though slightly more accurate than the best previous DMS of water determined by Schwenke and Partridge [J. Chem. Phys. 113, 16 (2000)]. The influence of the precision of the rovibrational wave functions computed using different potential energy surfaces (PESs) has been investigated and proved to be small, due mostly to the small discrepancies between the best ab initio and empirical PESs of water. Several different measures to test the DMS of water are advanced. The seemingly most sensitive measure is the comparison between the ab initio line intensities and those measured by ultralong pathlength methods which are sensitive to very weak transitions. 相似文献
30.
A polymer-bound dirhodium complex, [{Rh2(O2CCH3)3(Ds-pip)}n(O2C-P)], was prepared via ligand exchange of [Rh2(O2CCH3)4] with the side chains of a methyl methacrylate/methacrylic acid copolymer (O2C-P) followed by axial coordination of the fluorophore, N-dansylpiperazine (Ds-pip). Emission from Ds-pip is quenched when coordinated to the dirhodium complex but can be restored upon displacement by analytes. Exposure of [{Rh2(O2CCH3)3(Ds-pip)}n(O2C-P)] films to aqueous nitric oxide (NO) evokes a 2.2-fold increase in integrated emission. The polymer matrix excludes potentially interfering analytes including reactive oxygen or nitrogen species, which cannot readily permeate the film. 相似文献