TITLE

Vibrational frequencies of transition metal chloride and oxo compounds using effective core potential analytic second derivatives

AUTHOR(S)
Russo, Thomas V.; Martin, Richard L.; Hay, P. Jeffrey; Rappé, Anthony K.
PUB. DATE
June 1995
SOURCE
Journal of Chemical Physics;6/15/1995, Vol. 102 Issue 23, p9315
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The application of analytic second derivative techniques to quantum chemical calculations using effective core potentials is discussed. Using a recent implementation of these techniques, the vibrational frequencies of transition metal compounds are calculated including the chlorides TiCl4, ZrCl4, and HfCl4, the oxochlorides CrO2Cl2, MoO2Cl2, WO2Cl2, and VOCl3, and the oxide OsO4. Results are compared to previous calculations and with experimental results. © 1995 American Institute of Physics.
ACCESSION #
7641894

 

Related Articles

  • Quantum calculations of highly excited vibrational spectrum of sulfur dioxide III. Emission... Daiqian Xie; Guobin Ma; Hua Guo // Journal of Chemical Physics;11/1/1999, Vol. 111 Issue 17, p7782 

    Part III. Reports on quantum calculations of highly excited vibrational spectrum of sulfur dioxide. Fitting potential energy function from experimental frequencies; Calculating emission spectra through Chebyshev propagation; Potential energy function of the state and vibrational eigenstates.

  • Theory of the effect of strong vibronic coupling on circular dichroism spectra. Dewey, T. G. // Journal of Chemical Physics;7/15/1985, Vol. 83 Issue 2, p486 

    Circular dichroism line shape functions are derived for a system consisting of two excited electronic states coupled to a single harmonic vibrational mode. A microscopic quantum field representation is used to develop the time-dependent one-exciton Green’s functions for two different...

  • Dependence of the N2 vibrational potential on density. Engelke, Ray // Journal of Chemical Physics;2/15/1988, Vol. 88 Issue 4, p2159 

    Recently, part of the vibrational spectrum of the ground electronic (X 1∑+g) state of condensed phase N2, shocked to high density, has been measured by Schmidt, Moore, and Shaw. Densities (ρ) of nearly three times the ambient liquid value were obtained in the shock wave experiments. Due...

  • Vibrational selectivity in the single-photon infrared photochemistry of matrix-isolated 2-fluoroethanol. Shirk, James S.; Marquardt, Charles L. // Journal of Chemical Physics;6/15/1990, Vol. 92 Issue 12, p7234 

    Relative quantum efficiencies for the IR-induced G’g to Tt conformer interconversion of 2-fluoroethanol in solid argon are reported. Laser excitation was used to investigate ten vibrational bands of 2-fluoroethanol with frequencies between 952 and 7121 cm-1. Three bands of the deuterated...

  • Ab initio and regularized force fields of haloethanes: CH[sub 3]CH[sub 2]Cl.... Kuramshina, G.M.; Weinhold, F. // Journal of Chemical Physics;11/1/1998, Vol. 109 Issue 17, p7286 

    Presents an application of regularization method to joint treatment of ab initio and experimental vibrational data for mono-, di- and tri-substituted haloethanes. Details on the regularization application method; Effects of fluoro- and chloro-substitution on the force field parameters;...

  • Severely perturbed vibrational structure in the 266-310 nm electronic transition of C[sub 3]. Izuha, Mitsuaki; Yamanouchi, Kaoru // Journal of Chemical Physics;12/22/2000, Vol. 113 Issue 24, p10999 

    Examines the vibrational structure of carbon[sub 3} by using 266 to 310 nanometer electronic transition. Measurement of the laser induced fluorescence spectra of C[sub 3]; Identification of vibronic bands; Use of convolution and Fourier-transform analyses for the study.

  • A full-dimensional quantum approach to the vibrational predissociation of tetra-atomic complexes based on the partially-separable time-dependent self-consistent-field approximation. Garcı´a-Vela, A. // Journal of Chemical Physics;4/15/2002, Vol. 116 Issue 15, p6595 

    A full-dimensional time-dependent quantum approach is proposed to study the vibrational predissociation (VP) dynamics of BC–Rg[sub 2] (BC=diatomic molecule, Rg=rare-gas atom) clusters. The method applies the partially-separable time-dependent self-consistent-field approximation to express...

  • Accurate localized and delocalized vibrational states of HCN/HNC. Bacˇic, Z.; Light, J. C. // Journal of Chemical Physics;3/15/1987, Vol. 86 Issue 6, p3065 

    Results of the first accurate quantum calculation of the delocalized, large amplitude motion vibrational (J=0) levels of HCN/HNC, lying above the isomerization barrier, are presented. The recently developed DVR-DGB quantum method [Z. Bacˇic and J. C. Light, J. Chem. Phys. 85, 4594 (1986)] is...

  • A mode-selective quantum chemical method for tracking molecular vibrations applied to functionalized carbon nanotubes. Reiher, Markus; Neugebauer, Johannes // Journal of Chemical Physics;1/22/2003, Vol. 118 Issue 4, p1634 

    The theoretical investigation of mesoscopic objects requires new techniques which are particularly suited for the study of selected aspects of these systems. Vibrational spectroscopy is a main source for structural information on heterogeneous systems. We present an efficient quantum chemical...

Share

Read the Article

Courtesy of VIRGINIA BEACH PUBLIC LIBRARY AND SYSTEM

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

Try another library?
Sign out of this library

Other Topics