Orientational order in liquid crystals exhibited by some binary mixtures of rod-like and bent-core molecules

We report measurements of the temperature variations of the optical birefringence in the nematic (N) and partial bilayer SmA (SmA_d) phases in 4-n-octyloxy 4^′ -cyanobiphenyl made of rod-like (R) molecules and five mixtures of this compound with 1,3-phenylene bis[4-(3-methylbenzoyloxy)] 4^′ -n- dodecylbiphenyl 4^′ -carboxylate, made of bent-core (BC) molecules. The birefringence decreases with the concentration x of the BC molecules but the macroscopic order parameter initially decreases upto 11mol% of BC molecules and subsequently increases with x . This is attributed to the possible formation of polar clusters of BC molecules. Orientation of BC molecules changes between the N and SmA_d phases and the birefringence data in the two phases imply that the kink angle of the BC molecules is ∼ 90^° rather than ∼ 110^° as obtained from calculations which minimize the energy of the molecule. IR spectroscopic measurements on the mixture with 11mol% of BC molecules have been used to estimate the molecular order parameter S of the R molecules, and to provide additional support for a relatively small kink angle of BC molecules.     

A molecular theory of smectic C liquid crystals made of rod-like molecules

Organic compounds exhibiting the smectic C phase are made of rod-like molecules that have dipolar groups with lateral components. We argue that the off-axis character of the lateral dipolar groups can account for tilt in layered smectics (SmC, SmC*, SmI etc.). We develop a mean-field theory of the smectic C phase based on a single-particle potential of the form U _C ∝ sin(2θ)cosφ, consistent with the biaxial nature of the phase, where θ and φ are the polar and azimuthal angles, respectively. The hard-rod interactions that favour the smectic A phase with zero tilt angle are also included. The theoretical phase diagrams compare favourably with experimental trends. Our theory also leads to the following results: i) a first-order smectic C to smectic A transition above some value of the McMillan parameter α, leading to a tricritical point on the smectic C to smectic A transition line and ii) a first-order smectic C to smectic C transition over a very small range of values of the model parameters. We have also extended the theory to include the next higher-order term in the tilting potential and to include the effect of different tilt angles for the molecular core and the chain in the SmC phase. Received 3 August 2002 RID="a" ID="a"Present address: Department of Physics, Vijaya College, R. V. Road, Bangalore - 560 004, India. RID="b" ID="b"e-mail: nvmadhu@rri.res.in     

On the theoretical calculations of cross-sections for alkali metal atoms reacting with Cl2 and Br2 molecules

Summary An adiabatic capture mechanism is presented to calculate reactive cross-sections for the alkali+Cl₂ and alkali+Br₂ systems. The model is based on empirically constructed potential-energy surfaces and the results are found to be consistent with the experimental values. To speed up publication, the author of this paper has agreed to not receive the proofs for correction.     

密度泛函理论研究具有手性侧链的卟啉液晶分子几何结构与电子光谱

采用量子化学密度泛函理论方法在B3LYP/6-31G水平上对具有手性侧链的卟啉液晶分子进行几何结构优化,在此基础上使用含时密度泛函理论方法计算了分子第一激发态的电子垂直跃迁能,得到最大吸收波长λmax.计算表明,手性侧链取代基对λmax的影响不大,Zn络合导致最大吸收波长兰移,与实验结果一致.     

On the deflection of light by topological defects in nematic liquid crystals

The influence of controllable parameters like temperature and wavelength on the trajectories of light in a nematic liquid crystal with topological defects is studied through a geometric model. The model incorporates phenomenological details as how the refractive indices depend on such parameters. The deflection of light by the topological defect is then shown to be greater at lower temperatures and shorter wavelengths.     

Vibrational excitation by positron collisions with molecular gases: a study of O and NO targets

The scattering of slow positrons from and NO molecules is treated using exact static interactions and a model potential for correlation-polarisation forces. The quantum coupled equations for the elastic scattering are extended to vibrationally inelastic processes and the different excitation probabilities are evaluated. Comparison with existing experiments for the NO target indicates that the present calculations provide a realistic treatment of positron scattering below Ps formation and give computational estimates on the efficiency of such projectiles in producing vibrationally excited molecules in the ambient gas. Received: 23 April 1999 / Received in final form: 3 June 1999     

Formation of Cs molecules via Feshbach resonances stabilized by spontaneous emission: theoretical treatment with the Fourier grid method

This paper proposes a general method to investigate Feshbach resonances in atomic collisions similar to Cs(6 s ) + Cs(6 p ) in the thermal or cold regime. In order to compute the predissociation widths of the C ¹ Π _u (6 s + 5 d ) bound vibrational levels of Cs₂, coupled both with the (2) ³ Σ ⁺ _u (6 s + 6 p ) continuum and with the (2) ³ Π _u (6 s + 5 d ) vibrational series, a Fourier grid method is implemented, with an optical potential. A convenient way of optimizing the latter is proposed. A large number of resonances are found and calculations of their cross-sections for stabilization into ground state molecules show that the rate may be important. This confirms the interpretation of Lintz and Bouchiat [Phys. Rev. Lett. 80, 2570 (1998)] who observed dimer formation in cell experiments. Possible generalization to the cold regime relies on the possibility to tune the position of a resonance to coincide with the maximum of the collisional energy distribution. Received 14 February 2002 Published online 28 June 2002     

Synthesis of some three-qubit gates and their implementation in a three spins system coupled with Ising interaction

The synthesis of the Toffoli gate, Fredkin gate, three-qubit Inversion-on-equality gate and D(α) gate, as well as their implementation in a three spins system coupled with Ising interaction are investigated. The sequences of the control pulse and the drift process to implement these gates are given. It is revealed that the implementation of some three-qubit gates in a circular spin chain is much better than in a linear spin chain, and every two measurements of the quantum computation complexity are not always consistent. It is significant to directly study the implementation of the multi-qubit gates and even more complicated components of quantum information processing without resorting to their synthesis.     

Inelastic interactions of protons and electrons with biologically relevant molecules

Ionization and fragmentation of water and uracil molecules was studied both by electron and proton impact. A special coincidence technique allows on an event by event basis the investigation of product ions formed upon the collision of protons with neutral molecules including the identification of the charge state of the projectile. This enables the characterization of the ionization processes occurring, i.e. direct ionization, single electron capture or double electron capture for 0, 1 or 2 electrons that are transferred from the target to the projectile, respectively. For uracil the fragmentation patterns obtained by electron and proton impact ionization reveal close similarities and indicate a comparable amount of excitation for the two different ionization mechanisms at high enough projectile energies. Received 25 February 2002 Published online 13 September 2002     

Probing the material properties and phase transitions of ferroelectric liquid crystals by determination of the Landau potential

The full Landau potential of several, widely varying ferroelectric liquid-crystalline materials has been experimentally determined. Tilt angle and polarisation data is analysed across the SmA to SmC transition for varying applied electric-field amplitudes, allowing the determination of all the coefficients of the generalised Landau model of ferroelectric liquid crystals. The materials investigated encompass different materials, including low-polarisation mixtures to high-polarisation single-component materials. The materials also possess a variation in the order of the SmA to SmC phase transition from strongly first order to strongly second order. The effects of both the polarisation and order of phase transition of the system are discussed with respect to the various terms of the generalised Landau model. Further, the mechanisms behind the difference between a first- and second-order phase transition are discussed with respect to the Landau potential and the second Landau coefficient b .     

Multiple ionization and fragmentation of the DNA base thymine by interaction with C q+ ions

Ionization and fragmentation of the DNA base thymine upon interaction with keV C^q+ ions (q = 1 - 6) has been studied. By means of time-of-flight spectrometry of two or more thymine fragments in coincidence with an ejected electron we could investigate particular dissociation channels by means of their associated kinetic-energy-release. The fragmentation dynamics are strongly influenced by the C^q+ charge state: for low q values mainly fragmentation due to direct collisions is observed. With increasing q, electron capture becomes more important. For larger q we could identify several Coulomb explosion channels, leading to very energetic fragments.