VCI Calculations Based on Canonical and Localized Normal Coordinates for Non-Abelian Molecules: Accurate Assignment of the Vibrational Overtones of Allene

2021 ◽  
Vol 125 (4) ◽  
pp. 990-998
Author(s):  
Tina Mathea ◽  
Taras Petrenko ◽  
Guntram Rauhut
Keyword(s):  
Normal Coordinates ◽  
Vibrational Overtones

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.

The Δν = 3, 4, and 5 Vibrational Overtones and Conformations of the Hydroxyl Group of Isobutyl Alcohol

2001 ◽  
Vol 105 (25) ◽  
pp. 6048-6053 ◽  
Author(s):  
Xu ◽  
Yonglin Liu ◽  
Jinchun Xie ◽  
Guohe Sha ◽  
Cunhao Zhang
Keyword(s):  
Hydroxyl Group ◽  
Isobutyl Alcohol ◽  
Vibrational Overtones

Brane-world Gravity in Normal Coordinates

2010 ◽  
Author(s):  
Nasr Ahmed ◽  
Richard L. Amoroso ◽  
Peter Rowlands ◽  
Stanley Jeffers
Keyword(s):  
Brane World ◽  
Normal Coordinates

scholarly journals Kodama-Schwarzschild versus Gaussian Normal Coordinates Picture of Thin Shells

2016 ◽  
Vol 2016 ◽  
pp. 1-6 ◽  
Author(s):  
Mikhail Z. Iofa
Keyword(s):  
Spherical Shell ◽  
Coordinate Transformation ◽  
Time Dependent ◽  
Thin Shells ◽  
Junction Conditions ◽  
Coordinate Systems ◽  
Normal Coordinate ◽  
Normal Coordinates

Geometry of the spacetime with a spherical shell embedded in it is studied in two coordinate systems: Kodama-Schwarzschild coordinates and Gaussian normal coordinates. We find explicit coordinate transformation between the Kodama-Schwarzschild and Gaussian normal coordinate systems. We show that projections of the metrics on the surface swept by the shell in the 4D spacetime in both cases are identical. In the general case of time-dependent metrics we calculate extrinsic curvatures of the shell in both coordinate systems and show that the results are identical. Applications to the Israel junction conditions are discussed.

Normal Coordinates in the Methyl Halides

1957 ◽  
Vol 27 (2) ◽  
pp. 455-457 ◽  
Author(s):  
W. T. King ◽  
Ian M. Mills ◽  
Bryce Crawford
Keyword(s):  
Methyl Halides ◽  
Normal Coordinates

Selective dissociation of HCl in Kr from vibrational overtones

2002 ◽  
Vol 117 (18) ◽  
pp. 8256-8263 ◽  
Author(s):  
V. Berghof ◽  
N. Schwentner
Keyword(s):  
Vibrational Overtones ◽  
Selective Dissociation

Vibrational overtones of gaseous alcohols

1988 ◽  
Vol 92 (23) ◽  
pp. 6518-6527 ◽  
Author(s):  
Howard L. Fang ◽  
David A. C. Compton
Keyword(s):  
Vibrational Overtones

Normal coordinates

1976 ◽  
Vol 44 (12) ◽  
pp. 1212-1214 ◽  
Author(s):  
Edward A. Desloge
Keyword(s):  
Normal Coordinates

scholarly journals Investigating the Environment-dependent Photophysics of Chlorine Dioxide With Resonance Raman Intensities

1999 ◽  
Vol 19 (1-4) ◽  
pp. 305-309
Author(s):  
Anthony P. Esposito ◽  
Catherine E. Foster ◽  
Philip J. Reid
Keyword(s):  
Excited State ◽  
Gas Phase ◽  
Chlorine Dioxide ◽  
Resonance Raman ◽  
Structural Evolution ◽  
Reaction Dynamics ◽  
Intensity Analysis ◽  
Normal Coordinates ◽  
Raman Intensities ◽  
Asymmetric Stretch

The condensed-phase excited-state reaction dynamics of chlorine dioxide are investigated using resonance Raman intensity analysis. Absolute Raman intensities are measured on resonance with the 2B2–2A2 electronic transition and used to establish the excited-state structural evolution which occurs on the 2A2 surface following photoexcitation. Analysis of the intensities demonstrates that excited-state relaxation occurs along all three normal coordinates; however, only modest evolution is observed along the asymmetric stretch. This limited relaxation stands in contrast to the extensive motion along this coordinate in the gas phase. It is proposed that the initial excited-state structural relaxation serves to define the symmetry of the reaction coordinate and thus the mechanism of Cl production following photolysis of OClO.

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