Indirect determination of chemical shift by coupling evolution during adiabatic pulses

The use of adiabatic 180 degrees X-pulses within INEPT refocusing periods results in chemical shift-dependent evolution of J-couplings. This has been viewed as a disadvantage and several methods of overcoming it have been suggested. This article shows that there is the potential to use this chemical shift dependence to determine heteronuclear chemical shift without a heteronuclear evolution time. In this way, it possible to estimate heteronuclear chemical shift indirectly from a single one-dimensional proton-observe spectrum and determine it with high accuracy from a extensively-folded two-dimensional proton-observe spectrum.     

Observation and assignment of the first photoelectron band of the CH3CO (XA) radical

HeI photoelectron spectra have been recorded for the reaction of fluorine atoms with acetaldehyde at different reaction times. A structured band associated with a short-lived primary reaction product was recorded at a reactant mixing distance of 6 mm above the photon beam. The vertical ionization energy was measured as (8.39 ± 0.05 eV), and regularly spaced vibrational structure was observed in this band with an average vibrational separation of (1605 ± 30 cm⁻¹). The band was assigned to ionization of the CH₃CO (X²A) radical on the basis of first vertical ionization energies computed for the two possible primary products, CH₃CO and CH₂CHO, using ab-initio calculations. The calculations carried out on CH₃CO (X²A), and its singlet ground cationic state, revealed that the observed vibrational structure can be assigned to excitation of the CO stretching mode in the ion. The measured adiabatic ionization energy, 7.21 ± 0.05 eV, is higher than the value expected (6.94 ± 0.03 eV) from evidence in the literature and calculated values in this work. This difference is assigned to poor Franck–Condon factors in the region of the band onset which means that the true adiabatic ionization energy was not observed.     

Generation of atomic entangled states in a bi-mode cavity via adiabatic passage

We propose schemes to prepare atomic entangled states in a bi-mode cavity via stimulated Raman adiabatic passage (STIRAP) and fractional stimulated Raman adiabatic passage (f-STIRAP) techniques. Our scheme should be realizable in the near future because of the existence of all experimental ingredients. Our numerical simulation shows we can entangle the atoms with high fidelities by choosing proper laser pulses.     

Partial molar adiabatic compressibilities of transfer of some amino acids from water to aqueous lactose solutions at different temperatures

Apparent molar adiabatic compressibilities (K_{?, s}) of glycine, L-alanine, L-valine, and L-leucine have been determined in aqueous and mixed aqueous solutions of lactose (2 to 6 mass%) at T = (293.15, 298.15, 303.15, and 308.15) K. From these data partial molar adiabatic compressibilities at infinite dilution (K_{?, s}⁰) have been evaluated to calculate corresponding transfer function. The transfer partial molar adiabatic compressibilities at infinite dilution (ΔK_{?, s}⁰) are found to be positive. The decrease in the magnitude of transfer partial molar adiabatic compressibilities from glycine to L-leucine indicates the dominance of hydrophobic-hydrophobic interactions between the increasing side chains of amino acids. Also, the contributions of NH₃⁺COO⁻ , and CH₂ groups have been calculated by the linear correlation of K_{?, s}⁰ with number of carbon atoms in the alkyl chain of amino acids.     

Spectroscopically determined potential energy surfaces of the H2O, H2O, and H2O isotopologues of water

Adiabatic potential energy surfaces (PESs) for three major isotopologues of water, H₂¹⁶O, H₂¹⁷O, and H₂¹⁸O, are constructed by fitting to observed vibration-rotation energy levels of the system using the nuclear motion program DVR3D employing an exact kinetic energy operator. Extensive tests show that the mass-dependent ab initio surfaces due to Polyansky et al. [O.L. Polyansky, A.G. Császár, S.V. Shirin, N.F. Zobov, P. Barletta, J. Tennyson, D.W. Schwenke, P.J. Knowles, Science 299 (2003) 539-542.] provide an excellent starting point for the fits. The refinements are performed using a mass-independent morphing function, which smoothly distorts the original adiabatic ab initio PESs. The best overall fit is based on 1788 experimental energy levels with the rotational quantum number J = 0, 2, and 5. It reproduces these levels with a standard deviation of 0.079 cm⁻¹ and gives, when explicit allowance is made for nonadiabatic rotational effects, excellent predictions for levels up to J = 40. Theoretical linelists for all three isotopologues of water involved in the PES construction were calculated up to 26 000 cm⁻¹ with energy levels up to J = 10. These linelists should make an excellent starting point for spectroscopic modelling and analysis.     

固体材料低温比热测量技术综述

材料低温比热测量对新材料研究和应用具有重要意义,低温比热测量是低温物理研究领域最活跃的研究方向之一。对低温比热测量研究历史作了简单的介绍,对各种低温比热测量方法的原理、应用、发展进行了较全面的综述分析,对超低温、强磁场、放射性样品等特殊情况下比热测量作了讨论。     

EAST低温系统液氮传输线的结构设计与绝热分析

文中论述了液氮(LN2)传输线的绝热结构设计,并对选择的传输线绝热类型进行了绝热分析。经过实验的验证,此传输线的结构设计是合理的,达到了理想的绝热效果。     

Thermal characteristics of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate in contact with nitrocellulose/nitroglycerine under continuous heat flow

Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50) and nitrocellulose/nitroglycerine (NC/NG) possess good energy properties, which were widely used in propellants, explosives and pyrotechnics. They are easy to contact with each other during their application and storage. However, their thermal characteristics under continuous heat flow have not been reported yet. Therefore, it is of great practical significance to study the thermal properties of TKX-50/NC/NG (mixture of TKX-50 and NC/NG). In this paper, the thermal characteristics and pressure behaviors of TKX-50/NC/NG, TKX-50 and NC/NG were characterized by high pressure differential scanning calorimetry (HPDSC) and adiabatic scanning calorimetry (ASC). The results showed that TKX-50 and NC/NG can promote each other to decompose under continuous heat flow, especially the thermal decomposition which affected by gases generation and heat feedback was more violent in the confined space. The decomposition peak temperature of TKX-50/NC/NG shifted to low temperature when the heat loss was ignored and the removal of decomposition gas was suppressed. The possible decomposition mechanism of TKX-50/NC/NG was speculated. It was considered that the intermediate products of TKX-50 and NC/NG decomposition under thermal stimulation would react with each other, which promoted TKX-50/NC/NG decomposition in one step at lower temperature. Thus, TKX-50 has high reactivity and high potential risk after contact with NC/NG under continuous heat flow. TKX-50 is not suitable for application with NC/NG. This study provides a reference for the structural design of nitrogen rich explosives and further broadens the researchers’ understanding of the application of TKX-50.     

Adiabatic dynamics of one-dimensional classical Hamiltonian dissipative systems

A linearized plane pendulum with the slowly varying mass and length of string and the suspension point moving at a slowly varying speed is presented as an example of a simple 1D mechanical system described by the generalized harmonic oscillator equation, which is a basic model in discussion of the adiabatic dynamics and geometric phase. The expression for the pendulum geometric phase is obtained by three different methods. The pendulum is shown to be canonically equivalent to the damped harmonic oscillator. This supports the mathematical conclusion, not widely accepted in physical community, of no difference between the dissipative and Hamiltonian 1D systems.     

Hierarchic Natures and Dynamics of Photoinduced Structural Phase Transition in Non-Degenerate Charge Density Wave States Via Successive Photoexcitations

We investigate the adiabatic and dynamical natures of the lattice relaxation of excitons in strongly coupled electron-phonon (e-ph) systems using the extended Peierls-Hubbard model, so as to clarify the possible mechanisms of the photoinduced structural phase transition (PISPT) via multi-photon. Focusing on the growth process of relaxed domains that is induced by multi-photoexcitation, we calculate the adiabatic potential energy surfaces relevant to the nonlinear lattice relaxations of excitons in this process. Calculated potentials lead to an essential model of a multi-stepwise potential-crossing (MSPC) system that is composed of many displaced harmonic oscillators as an elementary process of the domain growth in the strongly coupled e-ph systems. We also investigate the dynamical natures in such MSPC systems calculating the time-developments the excited wave packet in this system using the density operator. It is concluded from calculated results that the system possibly develops from the lowest-energy potential state to the higher ones by the effect of the photoexcitations followed by the lattice relaxations.