Methylnitrene free radical. Ground state vibrational fundamentals and harmonic force field from jet‐cooled emission spectra of the Ã 3E–X̃ 3A2 band system

1988 ◽  
Vol 89 (10) ◽  
pp. 6007-6016 ◽  
Author(s):  
E. L. Chappell ◽  
P. C. Engelking
Keyword(s):  
Free Radical ◽  
Force Field ◽  
Ground State ◽  
Band System ◽  
Emission Spectra ◽  
Harmonic Force

The microwave spectrum of the ClS2 free radical

1994 ◽  
Vol 72 (11-12) ◽  
pp. 1043-1050 ◽  
Author(s):  
Masaharu Fujitake ◽  
Eizi Hirota
Keyword(s):  
Free Radical ◽  
Force Field ◽  
Electronic Spectroscopy ◽  
Spin Rotation ◽  
Rotational Spectrum ◽  
Centrifugal Distortion ◽  
Harmonic Force ◽  
Isotopic Species ◽  
Spin Resonance ◽  
Centrifugal Distortion Constants

The rotational spectrum of the ClS2 free radical in the gaseous phase has been observed in the millimetre- and submillimetre-wave regions. The ClS2 radical was generated by a dc glow discharge in either S2Cl2 or SCl2. Both a- and b-type R-branch transitions, most of which were split into two fine structure components, were detected for both of the 35Cl and 37Cl isotopic species in the ground vibronic state. As expected from the small hyperfine interaction constants reported by an electron spin resonance (ESR) study, the hyperfine structure was resolved for none of the transitions observed in the present study. Analysis of the observed transition frequencies yielded rotational and centrifugal distortion constants and also spin–rotation interaction constants with their centrifugal corrections. The spin–rotation interaction constants obtained in the present study were consistent with g values of the ESR study. The rotational constants of the two isotopic species led to the structure parameters r(S—S) = 1.906 (7) Å, r(S—Cl) = 2.071 (5) Å, and θ(SSCl) = 110.3 (4)°. A harmonic force field was derived from the observed centrifugal distortion constants and inertial defects combined with the ν1 frequency reported in literature on electronic spectroscopy. This harmonic force field yielded the ν2 and ν3 frequencies (445 (21) and 213.0 (2) cm−1, respectively, for 35ClS2), which differed considerably from the values reported previously.

A re-investigation of the A 2 ∑+-X 2 ∏ i band system of NCO

1975 ◽  
Vol 343 (1632) ◽  
pp. 17-44 ◽  
Keyword(s):  
Free Radical ◽  
Ground State ◽  
Band System ◽  
Resolving Power ◽  
Absorption System ◽  
Bending Vibration ◽  
Electron Resonance

The A 2 Σ+ -X 2 II 1 (a) absorption system of the NCO free radical has been re-investigated with higher resolving power than in the earlier work of Dixon (i960). Particular emphasis has been directed to the rotational analyses of bands involving the three vibronic levels, μ 2 Σ (+) , 2 Δ i -(a) and k 2 Σ (-) , associated with the first level of the bending vibration in the ground state. A misassignment in the earlier work has been corrected and a new value for the Renner parameter determined, namely ε = -0.144 ± 0.001. This revised value removes the discrepancy noted in the earlier electron resonance results.

The harmonic force field and ground-state average structure of allene

1977 ◽  
Vol 65 (3) ◽  
pp. 366-378 ◽  
Author(s):  
F. Hegelund ◽  
J.L. Duncan ◽  
D.C. McKean
Keyword(s):  
Force Field ◽  
Ground State ◽  
Harmonic Force ◽  
Average Structure ◽  
State Average

Complete harmonic force field for benzene ground state in‐plane vibrations

1985 ◽  
Vol 83 (11) ◽  
pp. 6047-6048 ◽  
Author(s):  
Ali G. Ozkabak ◽  
Lionel Goodman ◽  
Surya N. Thakur ◽  
Karsten Krogh‐Jespersen
Keyword(s):  
Force Field ◽  
Ground State ◽  
Harmonic Force

The microwave spectrum and structure of bromine thiocyanate, BrSCN

1987 ◽  
Vol 65 (10) ◽  
pp. 2478-2488 ◽  
Author(s):  
H. M. Jemson ◽  
W. Lewis-Bevan ◽  
M. C. L. Gerry
Keyword(s):  
Force Field ◽  
Ground State ◽  
Structural Parameters ◽  
Microwave Spectrum ◽  
Coupling Constants ◽  
Centrifugal Distortion ◽  
Harmonic Force ◽  
Microwave Spectra ◽  
Quadrupole Coupling ◽  
State Average

The microwave spectra of 79BrSCN and 81BrSCN have been measured and analysed to give rotational, centrifugal distortion, and Br quadrupole coupling constants. The molecule has been shown unambiguously to be BrSCN rather than BrNCS. A harmonic force field has been determined from combined vibrational and distortion data. With structural parameters for the SCN chain transferred from S(CN)2, both effective and ground state average values for the BrS length and BrSC angle have been estimated. The Br quadrupole tensor has been diagonalized, and the BrS bond is shown not to be bent.

scholarly journals Erratum: Complete harmonic force field for benzene ground state in‐plane vibrations [J. Chem. Phys. 83, 6047 (1985)]

1986 ◽  
Vol 85 (4) ◽  
pp. 2346-2347 ◽  
Author(s):  
Ali G. Ozkabak ◽  
Lionel Goodman ◽  
Surya N. Thakur ◽  
Karsten Krogh‐Jespersen
Keyword(s):  
Force Field ◽  
Ground State ◽  
Chem Phys ◽  
Harmonic Force
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