Based on recent advances in attosecond strong-field spectroscopy and the current feasibility for trapping individual groundstate H-atoms from a neon-gas matrix, an experiment to probe the groundstate motion of the ele...Based on recent advances in attosecond strong-field spectroscopy and the current feasibility for trapping individual groundstate H-atoms from a neon-gas matrix, an experiment to probe the groundstate motion of the electron in the H-atom is proposed here.展开更多
To solve the wave functions and energies of the groundstate of H＋2 ion an iteration procedure for N- dimensional potentials is applied. The iterative solutions are convergent nicely, which are comparable to earlier r...To solve the wave functions and energies of the groundstate of H＋2 ion an iteration procedure for N- dimensional potentials is applied. The iterative solutions are convergent nicely, which are comparable to earlier results based on variational methods.展开更多
The electromagnetic shift of energy levels of H-atom electrons is determined by calculating an electron coupling to the Gibbons-Hawking ectromagnetic field thermal bath. Energy shift of electrons in H-atom is determin...The electromagnetic shift of energy levels of H-atom electrons is determined by calculating an electron coupling to the Gibbons-Hawking ectromagnetic field thermal bath. Energy shift of electrons in H-atom is determined in the framework of non-relativistic quantum mechanics.展开更多
The addition and abstraction reactions of OH radical with benzoate anion are investigated by density functional theory calculations that include solvent effects using UB3LYP, UCAM-B3LYP, UmPW1PW91 and UM06-2X function...The addition and abstraction reactions of OH radical with benzoate anion are investigated by density functional theory calculations that include solvent effects using UB3LYP, UCAM-B3LYP, UmPW1PW91 and UM06-2X functionals with the 6-311++G(2d,2p) basis set. Geometry optimizations of the reactants, products and transition state species are performed for the possible reaction paths. For the addition reactions, those targeting the ipso-, ortho-, meta- and para-carbons are predicted to be exoergic. The H-atom abstraction reactions from ortho, meta and para positions are also predicted to be exoergic. On the basis of the rate constants calculated by means of the transition state theory, the H-atom abstraction reaction from the ortho position is determined to be the favored path followed by the ortho OH addition reaction.展开更多
文摘Based on recent advances in attosecond strong-field spectroscopy and the current feasibility for trapping individual groundstate H-atoms from a neon-gas matrix, an experiment to probe the groundstate motion of the electron in the H-atom is proposed here.
基金Supported by National Natural Science Foundation of China under Grant No.10847001the SRF for ROCS,SEM,and Scientific Research Foundation for the Returned Overseas Chinese Scholars,State Education Ministry
文摘To solve the wave functions and energies of the groundstate of H＋2 ion an iteration procedure for N- dimensional potentials is applied. The iterative solutions are convergent nicely, which are comparable to earlier results based on variational methods.
文摘The electromagnetic shift of energy levels of H-atom electrons is determined by calculating an electron coupling to the Gibbons-Hawking ectromagnetic field thermal bath. Energy shift of electrons in H-atom is determined in the framework of non-relativistic quantum mechanics.
文摘The addition and abstraction reactions of OH radical with benzoate anion are investigated by density functional theory calculations that include solvent effects using UB3LYP, UCAM-B3LYP, UmPW1PW91 and UM06-2X functionals with the 6-311++G(2d,2p) basis set. Geometry optimizations of the reactants, products and transition state species are performed for the possible reaction paths. For the addition reactions, those targeting the ipso-, ortho-, meta- and para-carbons are predicted to be exoergic. The H-atom abstraction reactions from ortho, meta and para positions are also predicted to be exoergic. On the basis of the rate constants calculated by means of the transition state theory, the H-atom abstraction reaction from the ortho position is determined to be the favored path followed by the ortho OH addition reaction.
