The benzene ground state potential surface. V. Criteria for theoretical modeling of the B2u harmonic force field

1990 ◽  
Vol 92 (7) ◽  
pp. 4115-4124 ◽  
Author(s):  
Ali G. Ozkabak ◽  
Lionel Goodman ◽  
Kenneth B. Wiberg
Keyword(s):  
Force Field ◽  
Ground State ◽  
Potential Surface ◽  
Theoretical Modeling ◽  
Harmonic Force ◽  
State Potential

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.

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