Ma Feng-Cai

Further Study of Λ-Related Quantum Interference of Π-State Diatomic on Collision-Induced Rotational Energy Transfer*

In our previous theoretical studies [Meng-Tao Sun, Yong-Qing Lee, and Feng-Cai Ma, Chem. Phys. Lett. 371 (2003) 342], we have reported the quantum interference on collision-induced rotational energy transfer on CO (A 1Π, v = 3) with inert gases, which originates from the difference between the two Λ-related collision potential energy surfaces. The interference angle, which measures the degree of coherence, is presented in this paper. Based on the time-dependent first order Born approximation, taking into account the anisotropic Lennard–Jones interaction potentials, the relation of the interference angle with the factors, including experimental temperature, partner, and rotational quantum number, are obtained. The changing tendencies with them are discussed. This theoretical model is important to understanding and performing this kind of experiment.

Simple formula for the ionization rate of diatomic molecules in an intense laser field using the velocity gauge

We derive a general ionization rate formula for the system of diatomic molecules in the velocity gauge. A more concise expression of the photoionization rate in the tunnel region is obtained for the first time. Comparisons are made among the different versions of strong-field approximation. The numerical study shows that the ionization rate in the velocity gauge is underestimated by a few orders compared with that in the length gauge. Our simple formula of ionization rate may provide an insight into the ionization mechanism for the system of diatomic molecules.

Relationship Between Differential Interference Angle and Parameter of Experiment in Molecular Beam

Collisional quantum interference (CQI) was observed in the intramolecular rotational energy transfer in the experiment of the static cell, and the integral interference angles were measured. To observe more precise information, the experiment in the molecular beam should be taken, from which the relationship between the differential interference angle and the scattering angle can be obtained. In this paper, the theoretical model of CQI is described in an atom-diatom system in the condition of the molecular beam, based on the first-Born approximation of time-dependent perturbation theory, taking into accounts the long-range interaction potential. The method of observing and measuring correctly the differential interference angle is presented. The changing tendency of the differential interference angle with the impact parameter and relative velocity is discussed. The changing tendencies of the differential interference angle with the parameter of experiment in the molecular beam, including the impact parameter and the velocity are discussed. This theoretical model is important to understand or perform the experiment in the molecular beam.

Accurate equilibrium inversion barrier of ammonia by extrapolation to the one-electron basis set limit

A scheme based on treating uniform singlet-pair and triplet-pair interactions is suggested to extrapolate electron correlation energy of ammonia, calculated at two basis-set levels of ab initio theory in the infinite one-electron basis-set limit. The dual-level method is tested on the extrapolation of the full correlation in coupled-cluster singles and doubles and in the case also a noniterative perturbative correction for connected triple energies for the C3v and D3h structures of ammonia, with correlation-consistent basis sets of the type cc-pVXZ (X = D, T, Q, 5,6) and aug-cc-pVXZ (X = D, T, Q, 5). For testing and comparison purposes, the energies reported by Klopper [J. Comput. Chem. 22 1306 (2001)] have been taken. From a corresponding extrapolation of CCSD(T)/AVXZ energies for X = 4, 5, we obtain total inversion barriers of 1833.87 cm−1/1832.33 cm−1 for the two/three-parameter extrapolation rules, which are in good agreement with other theoretical extrapolation and empirical values in the literature.

Interference Angle on Quantum Rotational Energy Transfer in Na + Na2 (A1 Σ+u, v = 8 ∼ b3п0u, v = 14) Molecular Collision System

In order to study the collisional quantum interference (CQI) on rotational energy transfer in atom-diatom system, we have studied the relation of the integral interference angle and differential interference angle in Na + Na2 (A1 σ+u, v = 8 ~ b3п0u, v = 14) collision system. In this paper, based on the first-Born approximation of time-dependent perturbation theory and taking into accounts the anisotropic effect of Lennard–Jones interaction potentials, we present a theoretical model of collisional quantum interference in intramolecular rotational energy transfer, and a relationship between differential and integral interference angles.

The differential interference angle of 2 ∏ [Case(a)]diatom on rotational energy transfer in NO(X 2 ∏ ) collision with He, Ne and Ar system

To study theoretically the relationship between the differential interference angle and the scattering angle in collisional quantum interference (CQI), we have investigated the differential interference angle of the atom–diatomic [case(a)] molecule system in detail. For the 2∏ electronic state in Hunds case (a), the degree of the differential interference is also discussed. The differential interference angles of NO(X2∏) are calculated quantitatively for the rotational energy transfer in Hunds case (a) induced by collision with He, Ne and Ar atoms. The method to calculate the differential interference angle is presented. Several factors that affect the differential interference angle are investigated. Finally the variation of the differential interference angle with the impact parameter and relative velocity is discussed.

The differential interference angle in collisional quantum interference on rotational energy transfer

Collisional quantum interference (CQI) in the intramolecular rotational energy transfer was observed in experiment by Sha and co-workers.[1] The interference angle, which measuring the degree of the coherence, were measured in the experiment of the static cell. Based on the first Born approximation of time dependent perturbation theory, taking into accounts the anisotropic Lennard–Jones interaction potentials, this paper describes the theoretical model of CQI in intramolecular rotational energy transfer in an atom-diatom collision system. In the model, the differential interference angle for the experiment of the molecular beam is calculated, the changing tendencies of the differential interference angle with the impact parameter and collision partners are obtained. This theoretical model is important for understanding or performing this kind of experiments.

Excited State Properties of Fluorine-Substituted Hexabenzocoronene: A Quantum-Chemical Characterization

The first fluorine-substituted hexabenzocoronene has been synthesized and its electronic structure and optical properties have been reported [Q. Zhang, et al., Org. Lett. 7 (2005) 5019]. In this letter, the electronic structure and excited state properties of the fluorine-substituted hexabenzocoronene are studied with quantum chemistry method as well as the transition and the charge difference densities. The transition densities show the orientations and strength of the dipole moments and the charge difference densities reveal the orientation and results of the intramolecular charge transfer. The calculated transition energies and oscillator strengths are consistent with the experimental data, and the theoretical results of transition and charge difference densities are valuable to understanding the excited state properties of the fluorine-substituted hexabenzocoronene.

Collisional quantum interference on rotational energy transfer: physical interpretation of the differential interference angle

Collisional quantum interference (CQI) on the intramolecular rotational energy transfer is observed in an experiment with a static cell, and the integral interference angles are measured. To obtain more accurate information, an experiment with a molecular beam is carried out, and thereby the relationship between the differential interference angle and the scattering angle is obtained. Based on the first-Born approximation of time-dependent perturbation theory, the theoretical model of CQI is developed in an atom–diatom system in the condition of the molecular beam, with the long-range interaction potential taken into account. The method of measuring correctly the differential interference angle is presented. The tendencies of the differential interference angle changing with the impact parameter and relative velocity are discussed. The theoretical model presented here is important for understanding or performing the experiment in the molecular beam.

A New Type of Accessible Environmental Influences on Neutrino Oscillation

Considering a new type of environment influences, we use a two-energy-level (nu (1)-nu (2)) quantum system to investigate neutrino oscillations in medium. Besides the matter effects derived by Wolfenstein, there may exist extra terms due to a unitary evolution of the system between pure and mixed states, so the evolution equation is modified obviously. We show that the extra terms may play some role and induce observable effects in solar neutrino problem, especially, in the long baseline neutrino oscillation experiments which are under serious consideration recently if the parameters fall into a suitable region.