2010
DOI: 10.1002/qua.22839
|View full text |Cite
|
Sign up to set email alerts
|

QR‐SCMEH‐MO calculations on inner‐transition metal diatomic molecules having 12 valence electrons‐Nd2 and U2

Abstract: ABSTRACT:The QR-SCMEH-MO computational method has been developed and tested on a numerous variety of inorganic systems over some 45-plus years, with surprisingly good success. More recently this method has been applied to the transition metal molecules, Cr 2, Mo 2 , W 2 , and Sg 2 with 12 valence d/s electrons. The results were at least as good as those obtained from the most accurate ab initio and DFT methods currently available. An extension of the method has been made to the diatomic 12 valence electrons, f… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
1

Citation Types

1
0
0

Year Published

2012
2012
2012
2012

Publication Types

Select...
1

Relationship

1
0

Authors

Journals

citations
Cited by 1 publication
(1 citation statement)
references
References 5 publications
1
0
0
Order By: Relevance
“…In the case of the UO molecule, QR‐SCMEH‐MO calculations yielded an ionization potential and bond energy in good agreement with experimental values; whereas, results reported form a relativistic DFT‐SCF calculation produced were totally unacceptable 14. Similarly, QR‐SC‐MEH‐MO calculations carried out on some diatomic transition metal molecules provided ionization potentials and bond dissociation energies in excellent agreement with experiment,15 and equally good results were obtained for U 2 and Nd 2 molecules 16. In the case of the di‐platinum coordination complex ion, Pt 2 (P 2 O 5 H 2 ) 44−, QR‐SCMEH‐MO calculations yielded UV spectra and oscillator strengths in exceptionally good agreement with the reported experimental data 11.…”
Section: Computational Proceduressupporting
confidence: 64%
“…In the case of the UO molecule, QR‐SCMEH‐MO calculations yielded an ionization potential and bond energy in good agreement with experimental values; whereas, results reported form a relativistic DFT‐SCF calculation produced were totally unacceptable 14. Similarly, QR‐SC‐MEH‐MO calculations carried out on some diatomic transition metal molecules provided ionization potentials and bond dissociation energies in excellent agreement with experiment,15 and equally good results were obtained for U 2 and Nd 2 molecules 16. In the case of the di‐platinum coordination complex ion, Pt 2 (P 2 O 5 H 2 ) 44−, QR‐SCMEH‐MO calculations yielded UV spectra and oscillator strengths in exceptionally good agreement with the reported experimental data 11.…”
Section: Computational Proceduressupporting
confidence: 64%