Chinese Journal of Chemical Physics - Current Research Articles
Current research articles: Chemical Physics
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Chinese Journal of Chemical Physics - published by IOP
CJCP reports new and original experimental and theoretical research on interdisciplinary areas with a strong chemistry and physics foundation.
The interaction potential index IPI(X) of 16 kinds of substituents X (X=OH, SH, NH 2 , Br, Cl, I, NO
2 , CN, CHO, COOH, CH 3 , CH=CH 2 , C?CH, Ph, COCH 3 , COOCH 3 ) were proposed, which are derived
from the experimental enthalpies of formation ##IMG##
[http://ej.iop.org/images/1674-0068/25/2/06/cjcp_25_2_006_f1.gif] values of monosubstituted
straight-chain alkanes. Based on the IPI(X) and polarizability effect index, a simple and effective
model was constructed to estimate the ##IMG##
[http://ej.iop.org/images/1674-0068/25/2/06/cjcp_25_2_006_f1.gif] values of monosubstituted alkanes
RX (including the branched derivatives). The present model takes into account not only the
contributions of the alkyl R and the substituent X, but also the contribution of the interaction
between R and X. Its stability and prediction ability was confirmed by the results of leave-one-out
method. Compared with previous reported ...
The effects of low-level PES on the overall accuracy of the final surface constructed by using
hierarchical construction were investigated with the constructions of a number of global surfaces
for the H3 system at UHF (UMP2, DFT-B3LYP, UCCSD(T))/vtz, and UCCSD(T)/avqz levels of theory. The
total reaction probabilities for the H+H 2 reaction calculated on these surfaces revealed that the
accuracy of UCCSD(T)/avqz surface is very close to the well-known BKMP2 surface, while the
UCCSD(T)/vtz PES has a slightly higher barrier. In contrast, the low-level theories (UHF, UMP2,
DFT-B3LYP) with vtz basis set can only provide a qualitative description of this simplest reaction
despite the fact that they are widely used to study reactions in complex systems. On the other hand,
although these theories are not accurate on describing the reaction, they can be used to provide the
low-level PESs for hierarchical construction of the UCCSD(T)/avqz PES with the number of
UCCSD(T)/avqz en...
A dense Ni-BaZr 0.1 Ce 0.7 Y 0.2 O 3?? (BZCY) cermet hollow fiber is fabricated by sintering
NiO-BZCY hollow fiber precursors prepared by phase inversion method in 5%H 2 /95%Ar and its hydrogen
permeation performance is investigated. The Ni-BZCY hollow fiber membrane possesses a “sandwich"
structure. Finger-like structures are observed near both the inner and outer surfaces, while a dense
layer is present in the center part. With 200 mL/min wet 20%H 2 /80%N 2 on the shell side and 150
mL/min high purity Ar on the core side, the hydrogen permeation flux through the Ni-BZCY hollow
fiber membrane at 900 °C is 0.53 ?mol/cm 2 s. Owing to a high packing density, the hydrogen
permeation flux per unit volume is greatly improved and membrane components composed of an assembly
of hollow fibers may be applied in industrial hydrogen separation.
With the concept of super-atom, first principles calculations propose a new type of super stable
cage clusters Al n H 3 n that are much more energetic stable than the well established clusters, Al
n H n +2 . In the new clusters, the aluminum core-frame acts as a super-atom with n vertexes and 2 n
Al-Al edges, which allow to adsorb n hydrogen atoms at the top-site and 2 n at the bridge-site.
Using Al 12 H 36 as the basic unit, stable chain structures, (Al 12 H 36 ) m , have been constructed
following the same connection mechanism as for (AlH 3 ) n linear polymeric structures. Apart from
high hydrogen percentage per molecule, calculations have shown that these new clusters possess large
heat of formation values and their combustion heat is about 4.8 times of the methane, making them a
promising high energy density m...
Optical absorption bands at ~18772 and ~18807 cm ?1 , previously assigned to A 2 ?- X 2 ? electronic
origin band transitions of the linear carbon-chain radicals C 5 H and C 5 D, respectively, have been
reinvestigated. The spectra have been recorded in direct absorption applying cavity ring-down
spectroscopy to a supersonically expanding acetylene/helium plasma. The improved spectra allow
deducing a l -C 5 H upper state spin-orbit coupling constant A '=?0.7(3) cm ?1 and a A 2 ? lifetime
of 1.6±0.3 ps.
Deleterious chlorine fluorescence was found to occur at the same frequency as the Raman scattering
of O 2 ( 1 ?) and O 2 ( 3 ?), seriously affecting the O 2 ( 1 ?) yield measurement in the reaction
of chlorine with basic hydrogen peroxide by use of the Raman spectroscopy technique. To solve this
problem we have taken advantage of the fact that Raman radiation is always strongly polarized while
fluorescence is essentially non-polarized in a gaseous medium. When chlorine utilization of a
singlet oxygen generator is 88%, O 2 ( 1 ?) yield reaches (42.4±7.4)% with the effect of chlorine
fluorescence completely eliminated.
Using density function theory (DFT), the Cu-doped Al n ( n =1?15) clusters have been studied. The
electron affinity, ionization potential, Mulliken population analysis of Cu, mean polarizability,
polarizability anisotropy, dipole moments and HOMO-LUMO gaps have also been calculated on the basis
of optimized geometries. The results indicate that there are magic numbers in copper-doped aluminum
clusters and the electronic characteristics depend on the size of clusters. As n =13, the electron
affinity and ionization potential of cluster changed by more than 0.3 and 0.6 eV respectively,
compared with neighborhood clusters.
Using coarse-grained molecular dynamics simulations based on Gay-Berne potential model, we have
simulated the cooling process of liquid n -butanol. A new set of GB parameters are obtained by
fitting the results of density functional theory calculations. The simulations are carried out in
the range of 290-50 K with temperature decrements of 10 K. The cooling characteristics are
determined on the basis of the variations of the density, the potential energy and orientational
order parameter with temperature, whose slopes all show discontinuity. Both the radial distribution
function curves and the second-rank orientational correlation function curves exhibit splitting in
the second peak. Using the discontinuous change of these thermodynamic and structure properties, we
obtain the glass transition at an estimate of temperature T g =120±10 K, which is in good agreement
with experimental results 110±1 K.
By monitoring the time evolution of the optical absorption spectrum corresponding to dynamic
information of aspect ratio (AR) and volume, we succeeded in following the growth kinetics of gold
nanorods. The results indicate that the rods growth consists of two stages: seeds develop into rods
with a fast AR increase and the rods grow big with constant AR. Here, a charge transfer model,
involving positive charge transfer from Au(I) to seed and neutralization by electron from ascorbic
acid, has been introduced to explain the autocatalysis mechanism of rod growth. The good agreement
between the numerical simulation based on this model and experimental results supports the proposed
mechanism.
Theoretical study on the electronic structures and related properties of
2,2,6,6-tetramethyl-1-piperidinyloxy (TEMPO) and its cationic lipid derivates in the
charge/discharge processes has been carried out using the density functional theory (DFT) at the
(U)B3LYP/6-31G(d,p) or 6-31+G(d,p) level. The changes and regularities of geometric and electronic
properties of these compounds in the charge/discharge processes were revealed in detail. The
computational results show that the substitute group plays a very important role in the electronic
structures and related properties of TEMPOs during the charge/discharge processes. It is very
interesting to find that after getting an electron, TEMPO is more stable in singlet state but the
lipid is more stable in triplet state. For TEMPO, both the charge and the discharge processes
greatly influence the electronic properties of N and O atoms of the radical part. For the cationic
lipid, the discharge process mainly influences the pyridinium ...
Posted on 11 May 2012 | 1:00 am
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