全文获取类型
收费全文 | 93篇 |
免费 | 0篇 |
专业分类
化学 | 73篇 |
数学 | 1篇 |
物理学 | 19篇 |
出版年
2015年 | 1篇 |
2014年 | 1篇 |
2012年 | 3篇 |
2009年 | 1篇 |
2008年 | 5篇 |
2006年 | 3篇 |
2005年 | 3篇 |
2004年 | 2篇 |
2003年 | 2篇 |
2002年 | 2篇 |
2001年 | 2篇 |
2000年 | 2篇 |
1999年 | 3篇 |
1998年 | 3篇 |
1997年 | 4篇 |
1996年 | 1篇 |
1995年 | 8篇 |
1994年 | 1篇 |
1993年 | 2篇 |
1992年 | 2篇 |
1991年 | 1篇 |
1990年 | 2篇 |
1989年 | 2篇 |
1988年 | 5篇 |
1987年 | 3篇 |
1986年 | 1篇 |
1985年 | 5篇 |
1984年 | 5篇 |
1983年 | 8篇 |
1982年 | 2篇 |
1981年 | 2篇 |
1980年 | 2篇 |
1978年 | 1篇 |
1977年 | 1篇 |
1976年 | 2篇 |
排序方式: 共有93条查询结果,搜索用时 0 毫秒
51.
Harry Partridge Charles W. Bauschlicher James R. Stallcop 《Journal of Quantitative Spectroscopy & Radiative Transfer》1985,33(6):653-655
Potential energy curves for the , and states of N+2 that dissociate to N () and , have been determined from a complete active space self-consistent field calculation. The state is found to be significantly bound (De = 2.68 eV) with a minimum at 1.72 Å. 相似文献
52.
Charles W. Bauschlicher Jr. 《Theoretical chemistry accounts》1989,76(3):187-193
Summary A matrix-multiplication based implementation of the two-electron integral transformation is compared to the optimized algorithm recently presented by Hurley, Huestis and Goddard. In spite of its poorer operation count, the matrix-multiplication based program runs significantly faster on the Alliant FX/8 than the code described by Hurley et al. Our code also uses much less memory, but requires more disk storage. Trade-offs between the requirements for disk storage, central memory, number of computing elements and CPU time are also discussed. 相似文献
53.
Charles W. Bauschlicher Jr 《Theoretical chemistry accounts》1999,103(2):141-145
Correlation-consistent basis sets are developed for the Ti atom. The polarization functions are optimized for the average
of the 3F and 5F states. One series of correlation-consistent basis sets is for 3d and 4s correlation, while the second series includes 3s and 3p correlation as well as 3d and 4s correlation. These basis sets are tested using the Ti 3F–5F separation and the dissociation energies of TiCl X4Φ, TiH X4Φ, and TiH+ X3Φ. The CCSD(T) complete basis set limit values are determined by extrapolation. The Douglas–Kroll approach is used to compute
the scalar relativistic effect. Spin-orbit effects are taken from experiment and/or are computed at the CASSCF level. The
Ti 3F–5F separation is in excellent agreement with experiment, while the TiCl, TiH, and TiH+ bond energies are in good agreement with experiment. Extrapolation with the valence basis set is consistent with other atoms,
while including 3s and 3p correlation appears to make extrapolation more difficult.
Received: 20 January 1999 / Accepted: 26 February 1999 / Published online: 7 June 1999 相似文献
54.
Electronic and geometrical structures of Mn(3)-Mn(10) together with their singly negatively and positively charged ions are computed using density functional theory with generalized gradient approximation. The ground-state spin multiplicities in the neutral series are 16, 21, 4, 9, 6, 5, 2, and 5, for Mn(3)-Mn(10), respectively. Thus, there is a transition from a ferromagnetic ground state to a ferrimagnetic ground state at Mn(5). The energy difference between ferrimagnetic and ferromagnetic states in Mn(n) grows rapidly with increasing n and exceeds 2 eV in Mn(10). The corresponding change from ferro- to ferrimagnetic ground state occurs at Mn(6)(-) and Mn(3)(+) in the anionic and cationic series, respectively. Beginning with Mn(6), the ion spin multiplicities differ from that of the neutral by +/-1 (i.e., they obey the empirical "+/-1 rule"). We found that the energy required to remove an Mn atom is nearly independent of the charge state of an Mn(n) cluster and the number of atoms in the cluster, except for Mn(3). The results of our calculations are in reasonable agreement with experiment, except for the experimental data on the magnetic moments per atom, where, in general, we predict smaller values than the experiment. 相似文献
55.
The addition of one H atom to C96H24 has been studied for the neutral, cation, and anion. Hydrogen atom binding at the solo site is the most favorable for all three charge states. The solo and duo sites are significantly more strongly bound than the endo positions. One extra hydrogen atom has very little effect on the infrared spectra. It is unlikely that species with one extra hydrogen could be identified from the astronomical emission spectra. 相似文献
56.
Y Gong L Andrews CW Bauschlicher KS Thanthiriwatte DA Dixon 《Dalton transactions (Cambridge, England : 2003)》2012,41(38):11706-11715
The isolated group 4 metal oxydifluoride molecules OMF(2) (M = Ti, Zr, Hf) with terminal oxo groups are produced specifically on the spontaneous reactions of metal atoms with OF(2) through annealing in solid argon. The product structures and vibrational spectra are characterized using matrix isolation infrared spectroscopy as well as B3LYP density functional and CCSD(T) frequency calculations. OTiF(2) is predicted to have a planar structure while both OZrF(2) and OHfF(2) possess pyramidal structures, all with singlet ground states. Three infrared absorptions are observed for each product molecule, one M-O and two M-F stretching modes, and assignments of these molecules are further supported by the corresponding (18)O shifts. The molecular orbitals of the group 4 OMF(2) molecules show triple bond character for the terminal oxo groups, which are also supported by an NBO analysis. These molecular orbitals include a σ bond (O(2p) + Ti(sd hybrid)), a normal electron pair π bond (O(2p) + Ti(d)), and a dative π bond arising from O lone pair donation to the overlapping Ti d orbital. The M-O bond dissociation energies for OMF(2) are comparable to those in the diatomic oxide molecules. The OTiF intermediate is also observed through two slightly lower frequency bond stretching modes, and its yield is increased in complementary TiO + F(2) experiments. Finally, the formation of group 4 OMF(2) molecules is highly exothermic due to the weak O-F bonds in OF(2) as well as the strong new MO and M-F bonds formed. 相似文献
57.
Charles W. Bauschlicher Paul S. Bagus Constance J. Nelin 《Chemical physics letters》1983,98(5):439-443
Cluster wavefunctions which have appropriate hybridization and polarization lead to reasonable properties for the interaction of an adsorbate with a solid surface. However, for Al clusters, we find that the atomic charge distribution is not uniform. The finite cluster size leads to charges not representative for an extended system. This effect appears to be dependent on the particular material being studied; it does not occur in all cases. 相似文献
58.
Large randomly sparse matrix vector products are important in a number of applications in computational chemistry, such as matrix diagonalization and the solution of simultaneous equations. Vectorization of this process is considered for the CRAY XMP, CRAY 2, and CYBER 205, using a matrix of dimension of 20 000 with from 1% to 6% nonzeros. Efficient SCATTER/GATHER capabilities add coding flexibility and yield significant improvements in performance. For the CYBER 205, it is shown that minor changes in the IO can reduce the CPU time by a factor of 50. Similar changes in the CRAY codes make a far smaller improvement. 相似文献
59.
Khare B Wilhite P Tran B Teixeira E Fresquez K Mvondo DN Bauschlicher C Meyyappan M 《The journal of physical chemistry. B》2005,109(49):23466-23472
We have exposed single-wall carbon nanotubes (SWCNTs) to microwave-generated N2 plasma with the aim to functionalize the nanotubes. The results strongly depend on the distance between the discharge source and the sample, since nitrogen atoms generated can be lost due to recombination. No functionalization was observed when this distance was 7.0 cm. At intermediate distances (2.5 cm), the incorporation of nitrogen and oxygen onto the SWCNT was observed, while, at short distances (1 cm), products containing CN were also observed. 相似文献
60.