Liquid-phase force field and dipole moment derivatives with respect to internal coordinates of benzene

2006 ◽  
Vol 65 (3-4) ◽  
pp. 638-649 ◽  
Author(s):  
C. Dale Keefe ◽  
John E. Bertie
Keyword(s):  
Dipole Moment ◽  
Liquid Phase ◽  
Force Field ◽  
Internal Coordinates

Force field for in-plane vibrations of terephthalonitrile

1989 ◽  
Vol 54 (1) ◽  
pp. 18-27 ◽  
Author(s):  
Juan F. Arenas ◽  
Juan I. Marcos ◽  
Francisco J. Ramírez
Keyword(s):  
Experimental Data ◽  
Force Field ◽  
Normal Coordinates ◽  
Internal Coordinates ◽  
Isotopic Shifts ◽  
Quadratic Force Field ◽  
Semi Empirical

The general quadratic force field for the in-plane vibrations of terephthalonitrile was calculated by the semi-empirical MINDO/3 method. This force field was refined to the frequencies observed experimentally for terephthalonitrile and isotopic shifts of terephthalonitrile-[15N2]. The refined frequencies reproduce the experimental data with errors less than 0.5%. The normal coordinates and the force field in internal coordinates were also calculated from the refined field.

Perfluormethyl-Element-Liganden, XI Die Schwingungsspektren von (CF3)2EMn(CO)5 (E=P, As) / Perfluoromethyl Element Ligands, XI. Vibrational Spectra of (CF3)2EMn(CO)5 (E = P, As)

1975 ◽  
Vol 30 (7-8) ◽  
pp. 539-543 ◽  
Author(s):  
Reinhard Demuth ◽  
Joseph Grobe ◽  
Robert Rau
Keyword(s):  
Liquid Phase ◽  
Force Field ◽  
Gas Phase ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Normal Coordinate Analysis ◽  
Ir And Raman Spectra ◽  
Normal Coordinate ◽  
Ir And Raman

The gas phase IR and liquid phase IR and Raman spectra of (CF3)2PMn(CO)5 and (CF3)2AsMn(CO)6 have been recorded. The spectra are assigned on the basis of a normal coordinate analysis using a transferred force field.

Parametrisation of a force field of acetamide for simulations of the liquid phase

2015 ◽  
Vol 113 (17-18) ◽  
pp. 2716-2724 ◽  
Author(s):  
Jorge A. Aguilar-Pineda ◽  
G. Arlette Méndez-Maldonado ◽  
Edgar Núñez-Rojas ◽  
José Alejandre
Keyword(s):  
Liquid Phase ◽  
Force Field

scholarly journals New Force-Field for Organosilicon Molecules in the Liquid Phase

2021 ◽  
Author(s):  
Miguel Jorge ◽  
Andrew W. Milne ◽  
Maria Cecilia Barrera ◽  
José R. B. Gomes
Keyword(s):  
Liquid Phase ◽  
Force Field

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
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