TITLE

Theoretical characterization of the low-lying excited states of the CuCl molecule

AUTHOR(S)
Sousa, C.; de Jong, W.A.; Broer, R.; Nieuwpoort, W.C.
PUB. DATE
May 1997
SOURCE
Journal of Chemical Physics;5/1/1997, Vol. 106 Issue 17, p7162
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Discusses the theoretical characterization of the low-lying excited states of the copper halide molecule. Use of the complete active space self-consistent field (CASSCF) method; Analysis of the lower levels of the spectra of copper ion; Importance of the spin-orbit interactions.
ACCESSION #
4298920

 

Related Articles

  • Determination of highly excited rovibrational states for N[sub 2]O using generalized... Zuniga, Jose; Alacid, Mercedes; Bastida, Adolfo; Carvajal, Francisco J.; Requena, Alberto // Journal of Chemical Physics;4/1/1999, Vol. 110 Issue 13, p6339 

    Determines the highly excited rovibrational states for polyatomic molecules using generalized internal coordinates. Optimization of vibrational coordinates; Determination of the potential energy surface; Rovibrational energy levels.

  • On the ultraviolet photofragmentation of hydrogen iodide. Alekseyev, Aleksey B.; Liebermann, Heinz-Peter; Kokh, Daria B.; Buenker, Robert J. // Journal of Chemical Physics;10/15/2000, Vol. 113 Issue 15 

    An ab initio configuration interaction (CI) study including spin-orbit coupling is carried out for the ground and low-lying excited states of the HI molecule by employing a relativistic effective core potential for the iodine atom. The computed spectroscopic constants for the X [sup 1]Σ[sup...

  • Quantum Monte Carlo simulation of intermolecular excited vibrational states in the cage water... Severson, Mark W.; Buch, Victoria // Journal of Chemical Physics;12/22/1999, Vol. 111 Issue 24, p10866 

    Reports on rigid-body diffusion Monte Carlo simulations of the ground state and low-lying intermolecular excited vibrational states for the cage form of water molecules (H[sub 2]O)[sub 6]. Expectation values and transition integrals; Details of the simulations; Potential energy function;...

  • The electronic spectrum of silicon methylidyne (SiCH), a molecule with a silicon-carbon triple bond in the excited state. Smith, Tony C.; Li, Haiyang; Clouthier, Dennis J.; Kingston, Christopher T.; Merer, Anthony J. // Journal of Chemical Physics;2/22/2000, Vol. 112 Issue 8 

    The A˜ [sup 2]Σ[sup +]-X˜ [sup 2]Π[sub i] transition of jet-cooled silicon methylidyne, SiCH, has been recorded by laser-induced fluorescence in the 850-600 nm region. The radical was produced in an electric discharge using tetramethylsilane as the precursor. Fifteen cold bands of...

  • Applying diatomic in molecules in excited electronic state calculations for flexible polyatomic molecules. The I[sub 3] molecule. Margulis, C. J.; Margulis, C.J.; Coker, D. F.; Coker, D.F. // Journal of Chemical Physics;10/15/2000, Vol. 113 Issue 15 

    In this paper we calculate the 64 potential energy surfaces of the manifold of states of I[sub 3] that dissociate to three ground state iodine radicals as functions of bend and stretching coordinates. We describe the set of quantum rotations necessary to generate the full Hamiltonian matrix...

  • Reduced potential curves of the excited states of alkali diatomic molecules. Jencˇ, F.; Brandt, B. A. // Journal of Chemical Physics;9/15/1989, Vol. 91 Issue 6, p3287 

    The reduced potential curve (RPC) method has so far been successfully employed for the discussion of the ground states of diatomic molecules, however, its efficacy in the complicated world of the excited states has been doubted by some spectroscopists. The present paper should prove that such...

  • Two-dimensional spectroscopy: Theory of nonstationary, time-dependent absorption and its application to femtosecond processes. Fain, B.; Lin, S. H.; Hamer, N. // Journal of Chemical Physics;10/15/1989, Vol. 91 Issue 8, p4485 

    In this paper, we present a formalism for a generalized linear susceptibility applicable to femtosecond (fs) processes. As an application, we analyze the recent experimental results of the real-time fs transition spectra of the photodissociation of NaI and NaBr reported by Zewail et al. In this...

  • State selective photon induced formation of triply charged fragments from the core excited OCS... Erman, P.; Karawajczyk, A.; Rachlew, E.; Stankiewicz, M.; Franzen, K. Yoshiki // Journal of Chemical Physics;12/22/1997, Vol. 107 Issue 24, p10827 

    Studies the state selective photon induced formation of triply charged fragments from the core excited molecule. Total ion yield spectra acquired at the sulfur and carbon edges; Differences between the valence and Rydberg-type excited states; Fast dissociations from the compact valence states...

  • Self-relaxation of vibrationally excited H2O molecules. Shin, H. K. // Journal of Chemical Physics;2/1/1993, Vol. 98 Issue 3, p1964 

    This study on the self-relaxation of vibrationally excited H2O molecules is based on a model in which an excited molecule and its collision partner undergo a long-lived collision in the presence of strong molecular attraction. Transition probabilities are obtained by semiclassical procedures...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

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

Try another library?
Sign out of this library

Other Topics