全文获取类型
收费全文 | 222篇 |
免费 | 2篇 |
专业分类
化学 | 137篇 |
晶体学 | 1篇 |
力学 | 7篇 |
数学 | 16篇 |
物理学 | 63篇 |
出版年
2020年 | 3篇 |
2019年 | 1篇 |
2016年 | 1篇 |
2015年 | 2篇 |
2013年 | 10篇 |
2012年 | 6篇 |
2011年 | 9篇 |
2010年 | 4篇 |
2009年 | 7篇 |
2008年 | 14篇 |
2007年 | 8篇 |
2006年 | 9篇 |
2005年 | 7篇 |
2004年 | 9篇 |
2003年 | 4篇 |
2002年 | 1篇 |
2001年 | 2篇 |
2000年 | 9篇 |
1999年 | 6篇 |
1998年 | 4篇 |
1996年 | 8篇 |
1995年 | 3篇 |
1994年 | 10篇 |
1993年 | 7篇 |
1992年 | 5篇 |
1991年 | 1篇 |
1989年 | 2篇 |
1988年 | 1篇 |
1987年 | 5篇 |
1986年 | 2篇 |
1985年 | 6篇 |
1984年 | 7篇 |
1983年 | 4篇 |
1982年 | 4篇 |
1981年 | 6篇 |
1980年 | 3篇 |
1979年 | 6篇 |
1978年 | 4篇 |
1977年 | 1篇 |
1976年 | 1篇 |
1975年 | 6篇 |
1974年 | 4篇 |
1973年 | 6篇 |
1972年 | 1篇 |
1971年 | 1篇 |
1970年 | 1篇 |
1969年 | 2篇 |
1965年 | 1篇 |
排序方式: 共有224条查询结果,搜索用时 187 毫秒
21.
22.
23.
Geometry optimization and harmonic vibrational frequency calculations have been carried out on the X?(2)A(') state of P(2)H and the X?(1)A(') state of P(2)H(-) using the restricted-spin coupled-cluster single-double plus perturbative triple excitation [RCCSD(T)] and explicitly correlated unrestricted-spin coupled-cluster single-double plus perturbative triple excitation [UCCSD(T)-F12x] methods. For RCCSD(T) calculations, basis sets of up to the augmented correlation-consistent polarized valence quintuple-zeta (aug-cc-pV5Z) quality were employed, and contributions from extrapolation to the complete basis set limit and from core correlation of the P 2s(2)2p(6) electrons were also included. For UCCSD(T)-F12x calculations, different atomic orbital basis sets of triple-zeta quality with different associated complementary auxiliary basis sets and different geminal Slater exponents were used. When the P 2s(2)2p(6) core electrons were correlated in these F12x calculations, appropriate core-valence basis sets were employed. In addition, potential energy functions (PEFs) of the X?(2)A(') state of P(2)H and the X?(1)A(') state of P(2)H(-) were computed at different RCCSD(T) and UCCSD(T)-F12x levels, and were used in variational calculations of anharmonic vibrational wavefunctions, which were then utilized to calculate Franck-Condon factors (FCFs) between these two states, employing a method which includes allowance for anharmonicity and Duschinsky rotation. The photodetachment spectrum of P(2)H(-) was then simulated using the computed FCFs. Simulated spectra obtained using the RCCSD(T)/aug-cc-pV5Z and UCCSD(T)-F12x(x = a or b)/aug-cc-pCVTZ PEFs are compared and found to be essentially identical. Based on the computed FCFs, a more detailed assignment of the observed vibrational structure than previously reported, which includes "hot bands," has been proposed. Comparison between simulated and available experimental spectra has been made, and the currently most reliable sets of equilibrium geometrical parameters for P(2)H and its anion have been derived. The photodetachment spectrum of P(2)D, yet to be recorded, has also been simulated. 相似文献
24.
25.
Anthony JM Garrett 《Contemporary Physics》2013,54(2):163-165
The dynamic electronic structure of atoms and molecules can be directly observed by means of the (e, 2e) reaction, which measures the distribution of energies and momenta of two electrons in coincidence after a knockout reaction initiated by an electron beam of known momentum incident on a molecular gas target. The molecular state for each event is identified by the electron separation energy. The recoil momentum for each event is known from the difference of measured initial and final momenta. It has been verified that values of this momentum are equal under suitable conditions to the momentum of the electron in the target immediately before knockout. Thus the spherically-averaged electron momentum distribution for each molecular orbital is measured. This is directly related to molecular orbitals calculated by the methods of quantum chemistry. Properties obtained by this method for different types of molecules are discussed. 相似文献
26.
J.M. Dyke B.W.J. Gravenor M.P. Hastings G.D. Josland A. Morris 《Journal of Electron Spectroscopy and Related Phenomena》1985,35(1):65-75
The He(I) photoelectron spectra of atomic scandium and vanadium have been recorded in the gas-phase. For scandium two bands associated with a (4s)?1 ionization and one band associated with a (3d)?1 ionization of the neutral atom have been observed. Measurement of their relative intensities allows the σ3d:σ4s photoionization cross-section ratio in atomic scandium to be estimated as 57.1 ± 9.0. In the atomic vanadium spectrum, six bands were seen. Four of these correspond to (3d)?1 and (4s)?1 ionizations of the ground state of the neutral atom, the V a4F state, whereas two bands correspond to (3d)?1 ionizations of an excited state, the V a6D state, which is approximately 2100 cm?1 above the ground state. Measurement of the intensities of bands arising from the V a4F state allows σ3d:σ4s to be estimated as 29.8 ± 2.5 for vanadium. Spectra of vanadium have been recorded with both single- and multi-detector photoelectron spectrometers. Comparison of the data acquisition rates obtained with both spectrometers demonstrates the advantage of using a multidetector instrument in high temperature photoelectron spectroscopy. 相似文献
27.
Vertical ionization energies from the outermost two π and two σ molecular orbitals in the diatomic halogen and interhalogen molecules have been calculated using a relativistic Hartree-Fock-Slater (HFS) method. The results obtained are in good agreement with the corresponding experimental ionization energies obtained from photoelectron spectroscopy. The spin-orbit splittings of the 2Π cationic states are rationalized in terms of the degree of localization of the partially filled π orbital in the cation on the header atom. 相似文献
28.
(?)-Caryachine (9) and (?)-Reframoline (10) have been synthesised from a common intermediate; this confirms the absolute configuration in the isopavinane series deduced previously by application of the aromatic chirality rule. This also represents the first synthesis of an optically active pavinane alkaloid. 相似文献
29.
Di-μ-chlorobis(N,N-dimethyl-3,4-dimethoxybenzylamine-6-C,N)dipalladium (1b) reacts readily with a variety of styrenes to give good yields of the corresponding o-aminomethylstilbene derivatives. 相似文献
30.
The structure of berberastine iodide (1a) has been confirmed by a synthesis of its racemate. The key intermediate is the 7,8-dimethoxy-3-arylisoquinoline derivative (3a) and several methods for its formation were studied. 相似文献