Equilibrium structure and harmonic force field of the known PH3 and the unknown PH5

1979 ◽  
Vol 51 (4) ◽  
pp. 261-273 ◽  
Author(s):  
Werner Kutzelnigg ◽  
Holger Wallmeier ◽  
Jan Wasilewski
Keyword(s):  
Force Field ◽  
Equilibrium Structure ◽  
Harmonic Force

Experimental and ab Initio Equilibrium Structure and Harmonic Force Field of 1,2,5-Oxadiazole

2001 ◽  
Vol 207 (2) ◽  
pp. 224-237 ◽  
Author(s):  
J Vázquez ◽  
J Demaison ◽  
J.J López-González ◽  
James E Boggs ◽  
H.D Rudolph
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Equilibrium Structure ◽  
Harmonic Force

Vibrational spectra of stannane: Harmonic force field, Raman and IR intensities from ab initio correlated wavefunctions

1989 ◽  
Vol 130 (1-3) ◽  
pp. 451-456 ◽  
Author(s):  
Javier Fernandez Sanz ◽  
Antonio Marquez ◽  
Claude Pouchan
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Harmonic Force ◽  
Ir Intensities

Symmetry Coordinates, Harmonic Force Field, and Mean Amplitudes for Light and Heavy Dibenzene Chromium

1971 ◽  
Vol 54 (4) ◽  
pp. 1517-1522 ◽  
Author(s):  
S. J. Cyvin ◽  
J. Brunvoll ◽  
Lothar Schäfer
Keyword(s):  
Force Field ◽  
Harmonic Force ◽  
Symmetry Coordinates

Empirical anharmonic force field and equilibrium structure of hypochlorous acid, HOCl

1996 ◽  
Vol 259 (5-6) ◽  
pp. 614-618 ◽  
Author(s):  
R.M. Escribano ◽  
G. Di Lonardo ◽  
L. Fusina
Keyword(s):  
Force Field ◽  
Hypochlorous Acid ◽  
Equilibrium Structure ◽  
Anharmonic 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.

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