A comparison of density functional and coupled-cluster theories for the equilibrium properties of valence excited electronic states : spectroscopic constants of diatomics
Joint Authors
Sinnokrot, Mutasim Umar
Sherrill, C. David
Cohen, R. D.
Source
Issue
Vol. 6, Issue 2 (30 Jun. 2011), pp.197-217, 21 p.
Publisher
Yarmouk University Deanship of Research and Graduate Studies
Publication Date
2011-06-30
Country of Publication
Jordan
No. of Pages
21
Main Subjects
Abstract EN
The reliability of density functional theory and other electronic structure methods is examined for anharmonicities and spectroscopic constants of low-lying valence electronic excited states.
The equilibrium bond length re, harmonic vibrational frequency ωe, rotational constant Be, centrifugal distortion constant De, and vibration-rotation interaction constant αe, have been determined for low-lying singlet excited states of BF, CO, N2, CH+, and NO+.
Predictions using configuration interaction singles, equation-of-motion coupled-cluster singles and doubles, and various time-dependent density functional methods have been made using the 6-31G*, aug-cc-pVDZ, and aug-cc-pVTZ basis sets and compared to experimental values.
Time dependent density functional theory compares favorably to equation-of-motion coupled-cluster theory for the properties considered, but errors are substantially larger for excited states than for ground states.
American Psychological Association (APA)
Sinnokrot, Mutasim Umar& Sherrill, C. David& Cohen, R. D.. 2011. A comparison of density functional and coupled-cluster theories for the equilibrium properties of valence excited electronic states : spectroscopic constants of diatomics. Jordan Journal of Chemistry،Vol. 6, no. 2, pp.197-217.
https://search.emarefa.net/detail/BIM-264478
Modern Language Association (MLA)
Sinnokrot, Mutasim Umar…[et al.]. A comparison of density functional and coupled-cluster theories for the equilibrium properties of valence excited electronic states : spectroscopic constants of diatomics. Jordan Journal of Chemistry Vol. 6, no. 2 (Jun. 2011), pp.197-217.
https://search.emarefa.net/detail/BIM-264478
American Medical Association (AMA)
Sinnokrot, Mutasim Umar& Sherrill, C. David& Cohen, R. D.. A comparison of density functional and coupled-cluster theories for the equilibrium properties of valence excited electronic states : spectroscopic constants of diatomics. Jordan Journal of Chemistry. 2011. Vol. 6, no. 2, pp.197-217.
https://search.emarefa.net/detail/BIM-264478
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 216-217
Record ID
BIM-264478