Effective core potential-configuration interaction study of electronic structure and geometry of small anionic Agn clusters: Predictions and interpretation of photodetachment spectra

Bonačic-Koutecký, V.; Češpiva, L.; Fantucci, P.; Pittner, J.; Koutecký, J.
January 1994
Journal of Chemical Physics;1/1/1994, Vol. 100 Issue 1, p490
Academic Journal
The ground state geometries of small anionic Ag-n(n=2–9) clusters were determined in the framework of the Hartree–Fock procedure employing a relativistic effective core potential (RECP) accounting for core–valence correlation (CVC) effects. Large scale configuration interaction (CI) calculations for 5s electrons only were carried out in order to determine the ground state energies of anionic and neutral species as well as of excited states of the latter in the geometries of the former. The calculated vertical detachment and excitation energies account for the observed photodetachment spectroscopic patterns and permit an assignment of the cluster geometries. Structural and electronic properties of small Ia and Ib anionic clusters are compared.


Related Articles

  • Electronic and Spatial Structures of the Hydroxyl Ion in LiF, NaF, and KF Crystals. Mysovskii, A. S.; Afanas�ev, A. D.; Mysovskii, S. N. // Optics & Spectroscopy;Jan2000, Vol. 88 Issue 1, p38 

    The electronic and spatial structures of the impurity hydroxyl ion in LiF, NaF, and KF crystals are studied using a molecular cluster model by the Hartree-Fock-Roothaan method in the semiempirical INDO (intermediate neglect of differential overlap) approximation. The equilibrium geometry of the...

  • The electronic structure of α-quartz: A periodic Hartree–Fock calculation. Dovesi, R.; Pisani, C.; Roetti, C.; Silvi, B. // Journal of Chemical Physics;6/15/1987, Vol. 86 Issue 12, p6967 

    The electronic structure of α-quartz has been calculated using the periodic Hartree–Fock method. Charge density maps, band structure, and density of states have been computed and are discussed. An overall agreement with available experimental results and with previous calculations...

  • Bulk properties from finite-cluster calculations. VII. Accurate ab initio calculations on the Peierls distortions in polyacene. Cioslowski, Jerzy // Journal of Chemical Physics;1/1/1993, Vol. 98 Issue 1, p473 

    Properties of both the undistorted and the Peierls-distorted polyacene polymers are obtained with the help of Padé approximants from the results of HF/6–311G** and MP2/6–311G** electronic structure calculations on the respective finite clusters. At the Hartree–Fock level,...

  • Low-lying electronic states of nitrosyl cyanide (NCNO): An ab initio MCHF study. Dupuis, M.; Lester, W. A. // Journal of Chemical Physics;10/15/1985, Vol. 83 Issue 8, p3990 

    Ab initio multiconfiguration Hartree–Fock calculations of the electronic structure of several low-lying electronic states of nitrosyl cyanide (NCNO) are reported. The essential features of the electronic structure of these states were analyzed to provide a qualitative correlation diagram...

  • Electron correlation calibrated at the large dimension limit. Goodson, D. Z.; Herschbach, D. R. // Journal of Chemical Physics;5/1/1987, Vol. 86 Issue 9, p4997 

    Correlation energies (CEs) for two-electron atom ground states have recently been obtained to good approximation from a simple perturbation treatment using 1/D as the expansion parameter, with D the dimensionality of space. In hydrogenic units, the CE varies almost linearly with 1/D between...

  • Electronic structure of Ce and Sm in hydrides and the 4f collapse in YbH[sub x]. Shaburov, V. A.; Sovestnov, A. E.; Smirnov, Yu. P.; Tyunis, A. V.; Drulis, H.; Drulis, M. // Physics of the Solid State;Aug98, Vol. 40 Issue 8, p1265 

    The population of the 4f, 5d, and 6s shells of rare-earth atoms in RH[sub x] hydrides (R=Ce, Sm, Yb; x�2-3) has been studied by the x-ray line-shift method. The population of the 5d and 6s shells of Ce and Sm atoms, and the charge on them in metals and hydrides, were determined from...

  • Hartree—Fock calculation for the electronic structure of H[sup +] [sub 3] using numerically optimized orbitals. Talman, James D. // Canadian Journal of Physics;Feb2001, Vol. 79 Issue 2, p673 

    The Hartree–Fock wave functions for the ground state of the H[sub 2] molecule and the H[sup +] [sub 3] molecular ion are computed using radial orbitals that are numerically optimized. It is shown that these orbitals yield results comparable in accuracy to those obtained using much larger...

  • SCF and electron correlation studies on structures and harmonic in-plane force fields of ethylene, trans 1,3-butadiene, and all-trans 1,3,5-hexatriene. Szalay, P. G.; Karpfen, A.; Lischka, H. // Journal of Chemical Physics;9/15/1987, Vol. 87 Issue 6, p3530 

    Equilibrium structures and in-plane harmonic force fields of ethylene, trans 1,3-butadiene, and all-trans 1,3,5-hexatriene were investigated with the aid of ab initio Hartree–Fock (SCF) calculations applying basis sets of DZ+P and TZ+P quality. The most interesting parts of the force...

  • Electronic structure of molecular crystals containing edge dislocations. Kuklja, Maija M.; Kunz, A. Barry // Journal of Applied Physics;5/1/2001, Vol. 89 Issue 9, p4962 

    An attempt to model the electronic structure of molecular crystals containing an edge dislocation at the ab initio Hartree-Fock level is performed. The experimentally determined configurations for edge-type dislocations with the Burgers vector [001] in crystalline cyclotrimethylene trinitramine...


Read the Article


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

Try another library?
Sign out of this library

Other Topics