Force field, dipole moment derivatives, and vibronic constants of benzene from a combination of experimental andabinitioquantum chemical information

1981 ◽  
Vol 74 (7) ◽  
pp. 3999-4014 ◽  
Author(s):  
Péter Pulay ◽  
Géza Fogarasi ◽  
James E. Boggs
Keyword(s):  
Dipole Moment ◽  
Force Field ◽  
Chemical Information

Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model

2017 ◽  
Vol 13 (12) ◽  
pp. 6146-6157 ◽  
Author(s):  
Mohamad Mohebifar ◽  
Erin R. Johnson ◽  
Christopher N. Rowley
Keyword(s):  
Dipole Moment ◽  
Force Field ◽  
Dispersion Coefficients ◽  
London Dispersion

Overtones of the Si−H Stretching−Bending Polyad in SiHD3: Internal Coordinate Force Field, ab initio Dipole Moment Surfaces, and Band Intensities

2001 ◽  
Vol 105 (25) ◽  
pp. 6065-6072 ◽  
Author(s):  
Hai Lin ◽  
Hans Bürger ◽  
Sheng-Gui He ◽  
Lan-Feng Yuan ◽  
Jürgen Breidung ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Force Field ◽  
Ab Initio

The Si–H stretching–bending overtone polyads of SiHF3: Assignments, band intensities, internal coordinate force field, and ab initio dipole moment surfaces

2001 ◽  
Vol 115 (3) ◽  
pp. 1378-1391 ◽  
Author(s):  
Hai Lin ◽  
Hans Bürger ◽  
El Bachir MKadmi ◽  
Sheng-Gui He ◽  
Lan-Feng Yuan ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Force Field ◽  
Ab Initio

The microwave spectrum, harmonic force field, structure, and dipole moment of propiolyl chloride

1982 ◽  
Vol 60 (6) ◽  
pp. 679-689 ◽  
Author(s):  
R. Wellington Davis ◽  
M. C. L. Gerry
Keyword(s):  
Dipole Moment ◽  
Force Field ◽  
Coupling Constants ◽  
Centrifugal Distortion ◽  
Vibrational States ◽  
Harmonic Force ◽  
Isotopic Species ◽  
Quadrupole Coupling ◽  
Centrifugal Distortion Constants ◽  
Vibrational Wavenumbers

The microwave spectra of four isotopic species of propiolyl chloride, HCCCOCl, have been measured for their ground and υ9 = 1 excited vibrational states. Values for the rotational constants, quartic centrifugal distortion constants, chlorine nuclear quadrupole coupling constants, and the molecular dipole moment have been obtained. The centrifugal distortion constants have been combined with vibrational wavenumbers from the literature to calculate an approximate harmonic force field. Effective and ground state average structures of the most abundant isotopic species, H12C12C12C16O35Cl, are presented.

The force field, vibration frequencies, normal co-ordinates, infra-red and Raman intensities for benzene

1955 ◽  
Vol 248 (942) ◽  
pp. 131-154 ◽  
Keyword(s):  
Dipole Moment ◽  
Force Field ◽  
Raman Shift ◽  
Vibration Frequencies ◽  
Infra Red ◽  
Quadratic Force Field ◽  
Raman Intensities ◽  
Experimental Values ◽  
Class Assignment ◽  
Better Than

A quadratic force field with twenty-six non-zero constants is chosen for benzene and reasons are given for preferring the constants chosen when alternative values are possible. Using this field all the vibration frequencies of C 6 H 6 , C 6 H 5 D , ortho- , meta- and para- C 6 H 4 D 2 , sym .- and vic .-C 6 H 3 D 3 , para -C 6 H 2 D 4 and C 6 D 6 are calculated and found to agree with the experimental values of Ingold and coworkers to better than 2 %. Four dipole moment derivative parameters are introduced to give satisfactory indications of the infra-red absorption intensities and ten polarizability parameters are used to give satisfactory indications of Raman shift intensities and degrees of polarization. The alternative B 2u class assignment of Mair & Hornig is also discussed.

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