Harmonic Vibrational Frequencies and Force Constants of M(CO)5CX (M = Cr, Mo, W; X = O, S, Se). The Performance of Density Functional Theory and the Influence of Relativistic Effects-Reference-Cited by-同舟云学术

Harmonic Vibrational Frequencies and Force Constants of M(CO)5CX (M = Cr, Mo, W; X = O, S, Se). The Performance of Density Functional Theory and the Influence of Relativistic Effects

Published:1996-01-01 Issue:41 Volume:100 Page:16538-16544
ISSN:0022-3654
Container-title:The Journal of Physical Chemistry
language:en
Short-container-title:J. Phys. Chem.

Author:

Bérces Attila¹

Affiliation:

1. Steacie Institute for Molecular Sciences, National Research Council, 100 Sussex Drive, Ottawa, K1A 0R6 Canada

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,General Engineering

Link

https://pubs.acs.org/doi/pdf/10.1021/jp961383j

Reference40 articles.

1. Effect of the Reference Geometry and the Exchange Correlation Functional on the Vibrational Frequencies Calculated by Density Functional Methods. The Examples of Benzene and Nickel, Chromium, and Iron Carbonyls

2. Harmonic Force Fields and Vibrational Frequencies of Benzene, Dibenzene-Chromium, Benzene-Chromium Tricarbonyl, and Chromium-Hexacarbonyl. A Density Functional Study

3. Density functional study of the harmonic force fields of cyclopentadienyl anion, cyclopentadienyl lithium, and ferrocene

4. Density functional study on the electronic and molecular structure of the hydroformylation catalyst HCo(CO)3

5. The harmonic force field of benzene. A local density functional study

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