空气比热容比实验的非绝热问题

通过一系列的实验数据分析，发现空气比热容比实验中非绝热现象不可以忽略．     

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.     

Electron and plasma stream reflection at a nonadiabatic mirror

Experimental investigations of the phenomena occurring when low density electron and plasma beams are injected into a nonadiabatic magnetic mirror are presented. Effects of nonadiabaticity and mirror ratio on the reflectivity of the magnetic mirror are measured. Transition of the mirror from adiabatic to strongly nonadiabatic results in setting up of a potential barrier which enhances the reflectivity.     

旋转磁场中朗道系统的非绝热非周期性量子几何相位和Hannay角

基于代数动力学，精确求解了旋转磁场中的朗道系统，讨论了它的一般几何相位，给出了一般量子几何相位中对应于规范势的那部分相位的经典对应. 数值计算结果显示出非绝热演化和绝热演化的重大区别：非绝热演化诱导的非绝热量子激发引起系统物理量的非周期性和复杂性，体现了环境对系统的影响.     

The validities of centrifugal sudden approximations in chemical reaction dynamics

In this review article, we discuss and analyze the validities of centrifugal sudden (CS) approximations in chemical reactions, with emphasis on the recent progress in the comparison studies of close‐coupling and CS approximations in chemical dynamics both adiabatically and nonadiabatically. All these relevant studies are performed using the time‐dependent wave packet approach, focusing on several typical and benchmark chemical reactions, for example, the triatomic adiabatic ion–molecule reactions of Ne + , He + HeH⁺, O⁺ + H₂, O⁺ + D₂, and O⁺ + HD, the triatomic nonadiabatic reactions of N + NH and O + N₂, and the tetraatomic and polyatomic adiabatic reactions of H₂ + D₂ and H + CHD₃. © 2015 Wiley Periodicals, Inc.     

Superconductivity and Ferromagnetism in Nonadiabatic Systems with Magnetic Impurity: A Step Beyond the Migdal Theorem

The possibility of the ferromagnetic ordering of a paramagnetic impurity in nonadiabatic superconducting systems is investigated. The effect of the relative shift of the Fermi surface by the internal magnetic field, the exchange interaction of the impurity ions through the conductivity electrons, and the spin–orbit interaction of the nonmagnetic impurity are taken into account. The problem is solved in the linear approximation with respect to the nonadiabaticity by taking the vertex and crossing diagrams corresponding to the electron–phonon and the electron–impurity interactions into account. We obtain basic equations of the superconductivity theory for nonadiabatic systems with the ferromagnetic ordering of the impurity spins and show that the nonadiabaticity alters the superconducting transition temperature T _c and the critical impurity concentration. The behavior of the magnetic-ordering temperature T _C as a function of the impurity concentration c in the superconductive state of the nonadiabatic system is also investigated. We obtain the phase diagram (T,c) and show that the nonadiabaticity effects lead to the enlargement of the domain where the superconductivity and the ferromagnetism exist simultaneously.     

Quantum theory on protein folding

The conformational change of biological macromolecule is investigated from the point of quantum transition. A quantum theory on protein folding is proposed. Compared with other dynamical variables such as mobile electrons, chemical bonds and stretching-bending vibrations the molecular torsion has the lowest energy and can be looked as the slow variable of the system. Simultaneously, from the multi-minima property of torsion potential the local conformational states are well defined. Following the idea that the slow variables slave the fast ones and using the nonadiabaticity operator method we deduce the Hamiltonian describing conformational change. It is shown that the influence of fast variables on the macromolecule can fully be taken into account through a phase transformation of slow variable wave function. Starting from the conformation-transition Hamiltonian the nonradiative matrix element was calculated and a general formulas for protein folding rate was deduced. The analytical form of the formula was utilized to study the temperature dependence of protein folding rate and the curious non-Arrhenius temperature relation was interpreted. By using temperature dependence data the multi-torsion correlation was studied. The decoherence time of quantum torsion state is estimated. The proposed folding rate formula gives a unifying approach for the study of a large class problems of biological conformational change.     

Coriolis coupling and nonadiabaticity in chemical reaction dynamics

The nonadiabatic quantum dynamics and Coriolis coupling effect in chemical reaction have been reviewed, with emphasis on recent progress in using the time-dependent wave packet approach to study the Coriolis coupling and nonadiabatic effects, which was done by K. L. Han and his group. Several typical chemical reactions, for example, H+D(2), F+H(2)/D(2)/HD, D(+)+H(2), O+H(2), and He+H(2)(+), have been discussed. One can find that there is a significant role of Coriolis coupling in reaction dynamics for the ion-molecule collisions of D(+)+H(2), Ne+H(2)(+), and He+H(2)(+) in both adiabatic and nonadiabatic context.