A perturbation molecular orbital theory of electron-transfer rates

Dougherty, Ralph C.
February 1997
Journal of Chemical Physics;2/15/1997, Vol. 106 Issue 7, p2621
Academic Journal
Discusses the approximation of the electronic matrix element in the semiclassical expression for the rate of nonadiabatic electron transfer using perturbation molecular orbital theory. Electron-transfer efficiency for the contribution of electron transfer to the observed kinetics of ion-molecule collisions followed by electron transfer.


Related Articles

  • Improved electron propagator methods: An investigation of C4, C-4, and C+4. Ortiz, J. V. // Journal of Chemical Physics;11/1/1993, Vol. 99 Issue 9, p6716 

    Several new electron propagator methods for the calculation and interpretation of vertical and adiabatic electron binding energies are applied to C4, C4-, and C4+. Among these methods are geometry optimizations of doublet species using neutral and dianionic reference states, renormalized...

  • Electronic states of Ca/PC61BM: Mechanism of low work function metal as interfacial material. Du, Ying-Ying; Chen, Guang-Hua; Li, Wen-Jie; Bai, Xin-Yuan; Lin, De-Qu; Ju, Huanxin; Hu, Shanwei; Xu, Qian; Wang, Yan; Li, Xiong; Zhu, Junfa; Li, Hong-Nian // AIP Advances;2018, Vol. 8 Issue 3, p1 

    We have studied the electronic states at Ca/PC61BM interface using photoemission spectroscopy. It is found that the state of unoccupied molecular orbitals of the top molecular layer (TML) becomes occupied by the electrons transferred from the Ca atoms. The work function of the heavily doped TML...

  • Couplage électronique et transferts de charges dans l'ADN : étude du contrôle énergétique. Benrahmoune, Mustapha; Filali-Mouhim, Abdelali; Jay-Gerin, Jean-Paul // Canadian Journal of Physiology & Pharmacology;Feb2001, Vol. 79 Issue 2, p122 

    The influence of the energetic gap on the effective distance-decay rate of electronic coupling (β[sub eff] ) in DNA is investigated in the context of the superexchange mechanism. The DNA double helix is described by a tight-binding electronic Hamiltonian model, in which all orbitals have the...

  • Dynamics of photoinduced electron transfer from adsorbed molecules into solids. Gundlach, L.; Ernstorfer, R.; Willig, F. // Applied Physics A: Materials Science & Processing;Aug2007, Vol. 88 Issue 3, p481 

    Ultrafast interfacial electron transfer from the donor orbital of organic chromophores into empty electronic acceptor states of a semiconductor and of a metal was investigated by two-photon photoemission spectroscopy (2PPE). Experimental tools and procedures have been developed for carrying out...

  • Effect of acceptor on efficiencies of exciplex-type organic light emitting diodes. Su, W. M.; Li, W. L.; Xin, Q.; Su, Z. S.; Chu, B.; Bi, D. F.; He, H.; Niu, J. H. // Applied Physics Letters;7/23/2007, Vol. 91 Issue 4, p043508 

    The relationship between the electroluminescent (EL) efficiencies of interfacial exciplex emission and the lowest unoccupied molecular orbital (LUMO) of the acceptors systematically investigated. A nearly linear relationship was observed between LUMOs of acceptors and exciplex efficiency for a...

  • Local Correlation Calculations Using Standard and Renormalized Coupled-Cluster Methods. Li, Wei; Piecuch, Piotr; Gour, Jeffrey R. // AIP Conference Proceedings;3/9/2009, Vol. 1102 Issue 1, p68 

    This article discusses our recent effort toward the extension of the linear scaling local correlation approach, termed ‘cluster-in-molecule’ and abbreviated as CIM [S. Li, J. Ma, and Y. Jiang, J. Comput. Chem. 23, 237 (2002); S. Li, J. Shen, W. Li, and Y. Jiang, J. Chem. Phys. 125,...

  • Non-Exponentially Localized States in a Two-Dimensional Disordered System? Goda, Masaki; Azbel, Mark Ya.; Yamada, Hiroaki // International Journal of Modern Physics B: Condensed Matter Phys;9/10/99, Vol. 13 Issue 21/22, p2705 

    We study the length L dependence of the forward component of the transfer matrix for an electron passing through a strip with δ-function impurity potentials, with particular attention to the slowest growth-rate characteristic. In the first step of our microscopic study we obtain the inverse...

  • A theoretical study of molecular conduction. III. A nonequilibrium-Green’s-function-based Hartree-Fock approach. Shimazaki, Tomomi; Yongqiang Xue; Ratner, Mark A.; Yamashita, Koichi // Journal of Chemical Physics;3/21/2006, Vol. 124 Issue 11, p114708 

    Many recent experimental and theoretical studies have paid attention to the conductivity of single molecule transport junctions, both because it is fundamentally important and because of its significance in the development of molecular-based electronics. In this paper, we discuss a...

  • Theoretical Study of the Structural and Electronic Properties of TTF-C28 and its Derivatives. Banjo, Semire; Ajibade, Adejoro I. // European Journal of Scientific Research;Jul2010, Vol. 43 Issue 3, p364 

    No abstract available.


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics