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1.
Since the physical properties of lithium borate glasses xLi2O-(1-x)B2O3 (0<x< 0.28) vary over a wide range with the composition, this binary system is particularly suitable for studying the relationship
between vibrational anharmonicity and fragility. The density, the linear expansion coefficient, the longitudinal and transverse
ultrasonic velocities and their respective temperature coefficients of the velocities are measured, from which the vibrational
anharmonicity in lithium borate glasses is evaluated with the help of the Grüneisen parameter at the Debye cut-off frequency
and the Anderson-Grüneisen parameter: these two parameters plotted vs. composition have the same characteristics with minima at x≈0.08. The fragility is evaluated from the temperature width of the glass transition; the fragility also shows a minimum at
x≈0.08. The presence of minima at x≈0.08 is ascribable to the fact that the crosslinking density between six-membered rings in the glass reaches a maximum at
this composition. We show that the anharmonic parameters strongly correlate with the fragility metrics.
This revised version was published online in August 2006 with corrections to the Cover Date. 相似文献
2.
The structural parameters of the effective r g configuration of the LaI3 molecule were calculated using the DFT/B3LYP method. The difference between the calculated values of r e (La-I) and r g (La-I) is mostly due to the anharmonicity of the ν1 and ν2 vibrations and does not exceed the error in determining the distance r g (La-I) in the electron diffraction experiment. Inclusion of the anharmonicity of the ν2 and ν4 deformation vibrations in calculations leads to decreased amplitudes l(I…I) and shrinking effect δ(I…I) compared to the respective values obtained in the harmonic approximation. The LaI3 molecule proved to be more rigid than predicted by B3LYP calculations. 相似文献
3.
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5.
Junjun Wu Lu Gem Gao Zoltan Varga Xuefei Xu Wei Ren Donald G. Truhlar 《Angewandte Chemie (International ed. in English)》2020,59(27):10826-10830
Faced with the contradictory results of two recent experimental studies [Jara‐Toro et al., Angew. Chem. Int. Ed. 2017 , 56, 2166 and Chao et al., Angew. Chem. Int. Ed. 2019 , 58, 5013] of the possible catalytic effect of water vapor on CH3OH + OH reaction, we report calculations that corroborate the conclusion made by Chao et al. and extend the rate constant evaluation down to 200 K. The rate constants of the CH3OH + OH reaction catalyzed by a water molecule are computed as functions of temperature and relative humidity using high‐level electronic structure and kinetics calculations. The Wuhan–Minnesota Scaling (WMS) method is used to provide accurate energetics to benchmark a density functional for direct dynamics. Both high‐frequency and low‐frequency anharmonicities are included. Variational and tunneling effects are treated by canonical variational transition state theory with multidimensional small‐curvature tunneling. And, most significantly, we include multistructural effects in the rate constant calculations. Our calculations show that the catalytic effect of water vapor is not observable at 200–400 K. 相似文献
6.
The potential energy surface of the LaI3 molecule is scanned along the normal coordinate by a B3LYP/SDD, SDD method. It is shown that a nonplanar ν2(A 2″) vibrational potential function is most anharmonic. The effect of anharmonicity on the root mean square amplitudes of vibrations and the vibrational molecule spectrum is stated. 相似文献
7.
The value of adjustable parameterC in the four-parameter potentialU(r) =D
e [(1 - exp[-b(r -r
e)])/(1 -C exp[-b(r -r
e)])]2 has been expressed in terms of molecular parameters and its significance has been brought out. The potential so constructed,
withC derived from the molecular parameters, has been applied to ten electronic states in addition to the states studied by Wei
Hua. Average mean deviation for these 25 states has been found to be 3.47 as compared to 6.93, 6.95 and 9.72 obtained from
Levine, Varshni and Morse potentials, respectively. Also Dunham’s method has been used to express rotation-vibration interaction
constant (αe) and anharmonicity constant (ωexe) in terms ofC and other molecular constants. These relations have been employed to determine these quantities for 37 electronic states.
For αe, the average mean deviation is 7.2% compared to 19.7% for Lippincott’s potential which is known to be the best to predict
these values. Average mean deviation for (ωexe) turns out to be 17.4% which is almost the same as found from Lippincott’s potential function. 相似文献
8.
The dissociation energy of twelve diatomic molecules has been determined by fitting four-parameter potential functionU(r)=D
e[[1−exp{−b(r−r
e)}]/ [1−Cexp{−b(r−r
e)}]]2 to the true Rydberg-Klein-Rees (RKR) curves for their fifteen electronic states using the mean square deviation as the criterion
for the selection of the best fit. Average deviation ofD
e has been found to be 2.7% as compared to 20.5% obtained with Lippincott’s potential function for these molecules. In addition
the anharmonocity constantω
exe has also been calculated for the same electronic states yielding average mean deviation 8.9%. 相似文献
9.
S. N. Kreitmeier G. L. Liang D. W. Noid B. G. Sumpter 《Journal of Thermal Analysis and Calorimetry》1996,46(3-4):853-869
Thermal analysis by classical molecular dynamics simulations is discussed on hand of heat capacity of crystals of 9600 atoms. The differences between quantum mechanical and classical mechanical calculations are shown. Anharmonicity is proven to be an important factor. Finally, it is found that defects contribute to an increase in heat capacity before melting. The energy of conformational gauche defects within the crystal is only about 10% due to internal rotation. The other energy must be generated by cooperative strain. The conclusion is that the next generation of faster computers may permit wider use of molecular dynamics simulations in support of the interpretation of thermal analysis.Dedicated to Professor Bernhard Wunderlich on the occasion of his 65th birthday 相似文献
10.
The vibrational spectroscopy of lithium dichloride anions microhydrated with one to three water molecules, [LiCl2(H2O)1–3]−, is studied in the OH stretching region (3800–2800 cm−1) using isomer-specific IR/IR double-resonance population labelling experiments. The spectroscopic fingerprints of individual isomers can only be unambiguously assigned after anharmonic effects are considered, but then yield molecular level insight into the onset of salt dissolution in these gas phase model systems. Based on the extent of the observed frequency shifts ΔνOH of the hydrogen-bonded OH stretching oscillators solvent-shared ion pair motifs (<3200 cm−1) can be distinguished from intact-core structures (>3200 cm−1). The characteristic fingerprint of a water molecule trapped directly in-between two ions of opposite charge provides an alternative route to evaluate the extent of ion pairing in aqueous electrolyte solutions. 相似文献