2-phenyl-1H-indene-1,3(2H)-dione is an anticoagulant and functions as a Vitamin K antagonist. The equilibrium geometries and harmonic frequencies of the molecule under investigation was determined and analyzed at DFT level employing the basis set 6-311++G($d,p$). The skeleton of the optimized molecules is found to be non-planar. The plane of the phenyl ring and the mid-plane of the bicyclic moiety are almost perpendicular to each other. In general, a good agreement between experimental and calculated normal modes has been observed. A comparison of calculated frontier orbital energy gap 2-phenyl-1H-indene-1,3(2H)-dione and 1H-indene-1,3(2H)-dione shows that the 2-phenyl-1H-indene-1,3(2H)-dione is slightly more reactive molecule than its parent. The other molecular properties of 2-phenyl-1H-indene-1,3(2H)-dione like dipole moment, polarizability, MESP potential surface have also been calculated and compared with the parent molecule.
The influence of the isotope substitution on the dynamics of the title reactions is investigated using the quasi-classical trajectory method based on the potential energy surface for the X^1A' ground singlet state of HOBr system. Apparent differences on the stereo-dynamic properties are discovered between the title reactions. These discrepancies are mainly due to the unequal reduced masses of the reactants and different zero-point energies of the transition state, which affect the vector properties of the title reactions.
The theoretical model, developed by Khare, has been modified to calculate the total cross sections for K-shell ionization of 12 atom targets (C, N, O, Al, Fe, Se, Ag, Sb, Ho, Au, Bi, U) due to electron impact at incident electron energy from ionization threshold to 1 GeV. The various calculated cross sections are in remarkable agreement with available experimental data and other theoretical cross sections.
Based on the Lam\'e equation and Jacobi elliptic function, the perturbation method is applied to some nonlinear evolution equations. And there many multi-order solutions are derived to these nonlinear evolution equations. These multi-order solutions correspond to the different periodic solutions, which can degenerate to the different soliton solutions. The method can be also applied to many other nonlinear evolution equations.
We present a strongly coupled gold nanoparticle arrays with planar defect structures and numerically investigate its the transmission properties We show that two kinds of distinct resonant modes, the plasmonic resonant mode and the defect mode, appear in the forbidden photonic band gap. It is found that the plasmonic resonant mode can be controlled by introducing the planar defect, while the peak value and the width of the defect mode depend strongly on the defect distance.
The equations of state (EOS) and other thermodynamic properties of hcp structure Zr_2Al are studied
using first-principles calculations based on the plane wave pseudopotential density functional theory
method within the generalized gradient approximation (GGA) for exchange and correlation. It is demonstrated
that the ratio c/a of about 1.208 is the most stable structure for the hcp Zr_2Al, which is consistent with
the experimental data. Through the quasi-harmonic Debye model, in which the phononic effects are considered,
the dependences of relative volume V/V_0 on pressure P, cell volume V on temperature T are successfully
obtained. The variations of the Debye temperature \Theta, the thermal expansion a , the Gr\"{u}neisen
parameter \gamma and the heat capacity C_v with pressure P and temperature T are investigated systematically
in the ranges of 0--100 GPa and 0--1500 K.
We have proposed a method to suppress simultaneously decoherence induced by spontaneous emission and thermal effect in a single two-level trapped ion system based on bang-bang scheme. The basic idea of this method is that two kinds of decoherences are both suppressed by using a series of large detuned pulses to drive the ion in a precision-designed manner, thus best results can be obtained with minimal resources.
The dissipative dynamics of classical correlation(CC), quantum discord(QD) and entanglement (QE) of two qubits in two-side and one-side
decoherence models are investigated under Markovian environments. We find the sudden change QD as well as CC and sudden death of entanglement
(ESD). The results show that QD and QE decay faster with the increasing of squeezing parameter r; the dipole-dipole interaction \Omega under
two-side decoherence leads to the oscillation of quantum discord and concurrence for initial non-eigenstates; while in all cases when entanglement
suddenly disappears, quantum discord keeps nonzero under same conditions.
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