# Source and sink potentials for the description of open systems with a stationary current passing through

## Related Articles

- Structure of the exact wave function. II. Iterative configuration interaction method. Nakatsuji, Hiroshi; Davidson, Ernest R. // Journal of Chemical Physics;Aug2001, Vol. 115 Issue 5, p2000
This is the second progress report on the study of the structure of the exact wave function. First, Theorem II of Paper I (H. Nakatsuji, J. Chem. Phys. 113, 2949 (2000)) is generalized: when we divide the Hamiltonian of our system into N[sub D] (number of division) parts, we correspondingly have...

- Normal order and extended Wick theorem for a multiconfiguration reference wave function. Kutzelnigg, Werner; Mukherjee, Debashis // Journal of Chemical Physics;7/8/1997, Vol. 107 Issue 2, p432
Reports on the formulation of a generalization of normal ordering and of Wick's theorem with respect to an arbitrary reference wave function as some 'physical vacuum.' Guiding principles; Expression of the Hamiltonian in normal order; Discussion of the excited configurations.

- Ab initio study of the role of vibronic coupling in the ultraviolet valence/Rydberg spectrum of formaldehyde: Handling of vibronic interaction between three electronic states. Peric, Miljenko; Grein, Friedrich; Hachey, Michel R. J. // Journal of Chemical Physics;11/22/2000, Vol. 113 Issue 20
Two ab initio approaches are developed to handle the vibronic coupling between three molecular electronic states. Both of them are based on representation of the vibronic Hamiltonian and wave functions by Fourier series in the internal coordinate in question. The first approach employs adiabatic...

- On the radiative lifetime of the (a 4Î£-,v,N,Fi) levels of the CH radical: An ab initio treatment. Hettema, Hinne; Yarkony, David R. // Journal of Chemical Physics;6/15/1994, Vol. 100 Issue 12, p8991
The spinâ€“forbidden radiative decay process CH(a 4Î£-)â†’CH(X 2Î ) is studied using the full Breitâ€“Pauli spinâ€“orbit Hamiltonian and multireference configuration interaction wave functions comprised of 250 000â€“350 000 configuration state functions. The...

- The interaction of C6H6 and C6H12 with noble metal surfaces: Electronic level alignment and the origin of the interface dipole. Bagus, Paul S.; Hermann, Klaus; Wöll, Christof // Journal of Chemical Physics;11/8/2005, Vol. 123 Issue 18, p184109
The electronic interaction of two molecules, the aromatic benzene (C6H6) and the saturated hydrocarbon cyclohexane (C6H12) with a Cu(111) surface, have been determined using precise, ab initio electronic structure calculations. For the interaction of these adsorbates with the substrate, we...

- Time-dependent dynamics of electrons and nuclei. Deumens, Erik; Diz, Agustin; Taylor, Hugh; Öhrn, Yngve // Journal of Chemical Physics;5/1/1992, Vol. 96 Issue 9, p6820
Using the time-dependent variational principle with a group theoretical coherent state defining the wave functions for electrons and nuclei, a system of coupled, first-order, nonlinear differential equations is obtained for a general molecular system. The equations form a classical Hamiltonian...

- Hylleraas six-term wave function: Correction. Koga, Toshikatsu // Journal of Chemical Physics;9/1/1990, Vol. 93 Issue 5, p3720
The Hylleraas six-term wave function, Î¨6=exp(-Î¶s)(1+c1u+c2t2+c3s+c4s2 +c5u2), is known as a typical function which shows the importance of the electron correlation for two-electron atoms. We report that the wave function associates an energy much lower than the value given in the...

- The solution of the time-dependent SchrÃ¶dinger equation by the (t,tâ€™) method: Complex scaled multiphoton ionization/dissociation resonance wave functions are square integrable. Moiseyev, Nimrod // Journal of Chemical Physics;12/1/1994, Vol. 101 Issue 11, p9716
On the basis of the (t,tâ€™) method [J. Chem. Phys. 99, 4590 (1993)], we show that upon complex scaling, the resonances obtained for a general time-dependent (i.e., not necessarily time-periodic) Hamiltonian (in either length, momentum, or acceleration gauge) are associated with square...

- The convergence of CI calculations for atomic and molecular electronic bound states in a basis of floating Gauss orbitals. Klahn, Bruno // Journal of Chemical Physics;12/1/1985, Vol. 83 Issue 11, p5754
The energy convergence of CI calculations for atomic and molecular electronic bound states in a basis set of floating orbitals, which may depend on the number of basis functions used in a calculation, is investigated. Applying a generalization of the MÃ¼ntzâ€“SzÃ¡sz theorem, a condition...