Scaled Hartree-Fock force field calculations for organothallium compounds: Normal-mode analysis for TlCH sub 3 Tl(CH sub 3 ) sub 2 sup + , Tl(CH sub 3 ) sub 3 , Tl(CH sub 3 ) sub 2 Br, and Tl(CH sub 3 ) sub 4 sup minus
- Univ. of Auckland, Private Bag (New Zealand)
In a recent paper we presented Hartree-Fock (HF) calculations for aliphatic organothallium compounds. The diagonal HF force constants obtained from a Fletcher-Powell geometry optimization are now used for a normal-mode analysis of TlCH{sub 3}, Tl(CH{sub 3}){sub 2}{sup +}, Tl(CH{sub 3}){sub 3}, Tl(CH{sub 3}){sub 2}Br, and Tl(CH{sub 3}){sub 4}{sup {minus}}. In order to calculate frequencies comparable to experimental values, the HF force field has been scaled by using scaling factors obtained from experimental infrared and Raman measurements on Tl(CH{sub 3}){sub 2}{sup +} and TlBr. The vibrational spectra of Tl(CH{sub 3}){sub 2}{sup +} were remeasured (infrared and Raman) in order to obtain an accurate force field. Predictions are made for the vibrational spectrum of the as yet undetected TlCH{sub 3} molecule. Experimental infrared and Raman results for Tl(CH{sub 3}){sub 3} compare reasonably well with our calculated frequencies. Relativistic and correlation effects are analyzed for the vibrational frequencies of Tl(CH{sub 3}){sub 2}{sup +}.
- OSTI ID:
- 7246296
- Journal Information:
- Organometallics; (USA), Vol. 9:2; ISSN 0276-7333
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
36 MATERIALS SCIENCE
ORGANOMETALLIC COMPOUNDS
NORMAL-MODE ANALYSIS
THALLIUM COMPOUNDS
CALCULATION METHODS
DATA ANALYSIS
EXPERIMENTAL DATA
FIELD EQUATIONS
HARTREE-FOCK METHOD
MATHEMATICAL MODELS
MEASURING INSTRUMENTS
MEASURING METHODS
DATA
EQUATIONS
INFORMATION
NUMERICAL DATA
ORGANIC COMPOUNDS
400200* - Inorganic
Organic
& Physical Chemistry
360104 - Metals & Alloys- Physical Properties