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991.
992.
CH3S CH2SH异化反应的理论研究 总被引:2,自引:1,他引:1
利用密度泛函理论(DFT)和从头算(ab initio)研究了CH3S←→CH2SH互异化的反应机理.采用HF、B3LYP、MP2理论水平和中等基组6-31(d),计算了CH3S、CH2SH及其过渡态的结构参数、谐振频率、零点能(ZPF)、总能量和相对能量,并利用B3LYP/6-31(d)的方法计算了反应的内禀反应坐标(IRC),给出了分子构型和自旋污染沿反应坐标的变化曲线,以及最小能量曲线(MEP)、绝热能量曲线.此外,利用传统过渡态理论(CTST)研究了该互异化反应的速率常数和平衡常数在200~1000K的变化. 相似文献
993.
A simple and rapid method is developed to determine the high acidity and the basicity of solutions by chronopotentiometry with a platinum working electrode. The acidity range from 5.0 mol/l H+ to 1.0 mol/l OH− can be measured by the adjustment of deposition potential and time. The response mechanism to acidity and basicity has been explored. The transition potential plateau in chronopotentiograms is caused from the oxidation of hydrogen adsorbed on electrode surface. 相似文献
994.
Let (X, X
;
d} be a field of independent identically distributed real random variables, 0 < p < 2, and {a
,
; (
,
)
d ×
d,
≤
} a triangular array of real numbers, where
d is the d-dimensional lattice. Under the minimal condition that sup
,
|a
,
| < ∞, we show that |
|− 1/p ∑
≤
a
,
X
→ 0 a.s. as |
| → ∞ if and only if E(|X|p(L|X|)d − 1) < ∞ provided d ≥ 2. In the above, if 1 ≤ p < 2, the random variables are needed to be centered at the mean. By establishing a certain law of the logarithm, we show that the Law of the Iterated Logarithm fails for the weighted sums ∑
≤
a
,
X
under the conditions that EX = 0, EX2 < ∞, and E(X2(L|X|)d − 1/L2|X|) < ∞ for almost all bounded families {a
,
; (
,
)
d ×
d,
≤
of numbers. 相似文献
995.
The existence and semiclassical limit of the solution to one-dimensional transient quantum drift-diffusion model in semiconductor
simulation are discussed. Besides the proof of existence of the weak solution, it is also obtained that the semiclassical
limit of this solution solves the classical drift-diffusion model. The key estimates rest on the entropy inequalities derived
from separation of quantum quasi-Fermi level. 相似文献
996.
A three-dimensional Ising-like model doped with anti-ferromagnetic (AFM) bonds is proposed to investigate the magnetic properties
of a doped triangular spin-chain system by using a Monte-Carlo simulation. The simulated results indicate that a steplike
magnetization behavior is very sensitive to the concentration of AFM bonds. A low concentration of AFM bonds can suppress
the stepwise behavior considerably, in accordance with doping experiments on Ca3Co2O6. The analysis of spin snapshots demonstrates that the AFM bond doping not only breaks the ferromagnetic ordered linear spin
chains along the hexagonal c-axis but also has a great influence upon the spin configuration in the ab-plane.
相似文献
997.
N. Jiten Singh Adriana C. Olleta Anupriya Kumar Mina Park Hai-Bo Yi Indrajit Bandyopadhyay Han Myoung Lee P. Tarakeshwar Kwang S. Kim 《Theoretical chemistry accounts》2006,115(2-3):127-135
In earlier studies, the interactions of isolated ionic species with various solvents were investigated using ab initio calculations.
The ionic species investigated included cations (proton, hydronium, ammonium, and metal cations) and anions (single electron,
hydroxide, and halide anions). However in the present study, we investigate the interactions of these ionic species with the
solvent in the presence of other competing ionic species. We also elaborate on how the information obtained from these extensive
studies have been employed in designing and synthesizing various kinds of novel ionophores and receptors. 相似文献
998.
999.
1000.
Cheng Lu ZHANG Xiao Lei ZHU Ying Ge MA Li Wei ZOU 《中国化学快报》2006,17(2):163-164
12-Hydroxy-13-methylpodocarpa-9, 11, 13-trien-3-one 9 was isolated from the twigs ofCroton salutaris1. Many diterpenes exhibit significant bioactivities, such as antibac-terial and antitumour and 9 has a rare structure. In order to study the relationshipb… 相似文献