The electronic structure of protein chains L and M in photosynthetic reaction center (PRC) of Rhodobacter sphaeroides (Van Niel) Imhoff, Truper et Pfennig) was studied by using the Overlapping Dimer Approximation meth...The electronic structure of protein chains L and M in photosynthetic reaction center (PRC) of Rhodobacter sphaeroides (Van Niel) Imhoff, Truper et Pfennig) was studied by using the Overlapping Dimer Approximation method and the Extended Negative Factor Counter method at ab initio level. The result indicated that: (1) Amino acid residues, the molecular orbitals of which composed the main components of frontier orbitals of protein chain L (M), are located at the random coil areas of chain L (alpha helix areas of chain M). Since the random coil is flexible and more easy to change its conformation in the electron transfer process and to reduce the energy of the system, and the structure of the alpha helix is reletively stable, this difference might be one of the causes for the electron transfer in photosynthetic reaction center (PRC) only takes place along the L branch. (2) The His residues which axially coordinated to the 'special pair' P and accessory chlorophyll molecules (ABChls) are essentially important for the E-LUMO levels of P and ABChl. But, the corresponding molecular orbitals of these His residues do not appear in the composition of frontier orbitals of protein chains. It means that the interaction between pigment molecules and protein chains do not influence the contribution to the frontier orbitals of protein chains explicitly, but influences the corresponding E-LUMO levels significantly.展开更多
The Hellmann potential, which is a superposition of an attractive Coulomb potential -air and a Yutmwa potential b e-δr /r , is often used to compute bound-state normalizations and energy levels of neutral atoms. By u...The Hellmann potential, which is a superposition of an attractive Coulomb potential -air and a Yutmwa potential b e-δr /r , is often used to compute bound-state normalizations and energy levels of neutral atoms. By using the generalized parametric Nikiforov-Uvarov （NU） method, we have obtained the approximate analytical solutions of the radial Schr6dinger equation （SE） for the Hellmann potential. The energy eigenvalues and corresponding eigenfunctions are calculated in closed forms. Some numerical results are presented, which show good agreement with a numerical amplitude phase method and also those previously obtained by other methods. As a particular case, we find the energy levels of the pure Coulomb potential.展开更多
文摘The electronic structure of protein chains L and M in photosynthetic reaction center (PRC) of Rhodobacter sphaeroides (Van Niel) Imhoff, Truper et Pfennig) was studied by using the Overlapping Dimer Approximation method and the Extended Negative Factor Counter method at ab initio level. The result indicated that: (1) Amino acid residues, the molecular orbitals of which composed the main components of frontier orbitals of protein chain L (M), are located at the random coil areas of chain L (alpha helix areas of chain M). Since the random coil is flexible and more easy to change its conformation in the electron transfer process and to reduce the energy of the system, and the structure of the alpha helix is reletively stable, this difference might be one of the causes for the electron transfer in photosynthetic reaction center (PRC) only takes place along the L branch. (2) The His residues which axially coordinated to the 'special pair' P and accessory chlorophyll molecules (ABChls) are essentially important for the E-LUMO levels of P and ABChl. But, the corresponding molecular orbitals of these His residues do not appear in the composition of frontier orbitals of protein chains. It means that the interaction between pigment molecules and protein chains do not influence the contribution to the frontier orbitals of protein chains explicitly, but influences the corresponding E-LUMO levels significantly.
文摘The Hellmann potential, which is a superposition of an attractive Coulomb potential -air and a Yutmwa potential b e-δr /r , is often used to compute bound-state normalizations and energy levels of neutral atoms. By using the generalized parametric Nikiforov-Uvarov （NU） method, we have obtained the approximate analytical solutions of the radial Schr6dinger equation （SE） for the Hellmann potential. The energy eigenvalues and corresponding eigenfunctions are calculated in closed forms. Some numerical results are presented, which show good agreement with a numerical amplitude phase method and also those previously obtained by other methods. As a particular case, we find the energy levels of the pure Coulomb potential.
