Density Functional Investigation of High-Spin XY (X = Cr, Mo, W and Y = C, N, O) Molecules-Reference-Cited by-同舟云学术

Density Functional Investigation of High-Spin XY (X = Cr, Mo, W and Y = C, N, O) Molecules

Published:2006-03-18 Issue:14 Volume:110 Page:4846-4853
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Stevens F.¹,Carmichael I.¹,Callens F.¹,Waroquier M.¹

Affiliation:

1. Department of Solid State Sciences, Ghent University, Krijgslaan 281-S1 and Center for Molecular Modeling, Ghent University, Proeftuinstraat 86, B-9000 Ghent, Belgium, and Radiation Laboratory, University of Notre Dame, Notre Dame, Indiana 46556

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp060717u

Reference81 articles.

1. Electronic states and nature of the chemical bond in the molecule CrC by all-electron ab initio calculations

2. An ab initio study of CrC: A comparison of different levels of theory including density functional methods

4. The permanent electric dipole moment of chromium monoxide

5. First observation and electronic spectroscopy of chromium mononitride: The A 4Πr←X 4Σ− transition near 745 nm

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