A Mixed Quantum-Classical Molecular Dynamics Study of the Hydroxyl Stretch in Methanol/Carbon Tetrachloride Mixtures: Equilibrium Hydrogen-Bond Structure and Dynamics at the Ground State and the Infrared Absorption Spectrum

2011 ◽  
Vol 115 (29) ◽  
pp. 9184-9194 ◽  
Author(s):  
Kijeong Kwac ◽  
Eitan Geva
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Absorption Spectrum ◽  
Carbon Tetrachloride ◽  
Infrared Absorption ◽  
Ground State ◽  
Infrared Absorption Spectrum ◽  
Structure And Dynamics ◽  
Classical Molecular Dynamics

The ν5 Fundamental Bands of N2H2 and N2D2

1974 ◽  
Vol 52 (4) ◽  
pp. 340-344 ◽  
Author(s):  
M. Carlotti ◽  
J. W. C. Johns ◽  
A. Trombetti
Keyword(s):  
Absorption Spectrum ◽  
Infrared Absorption ◽  
Ground State ◽  
Infrared Absorption Spectrum ◽  
Geometrical Parameters ◽  
Centrifugal Distortion ◽  
Trans Conformation ◽  
Complete Set ◽  
Centrifugal Distortion Constants ◽  
First Time

The infrared absorption spectrum of diimide (N2H2) in the 3.2 μm region has been reexamined at higher resolution than previously, and that of dideuterodiimide (N2D2) at 4.3 μm has been recorded for the first time. The ν5 fundamental (A- and B-type hybrid band) for both isotopic molecules has been analyzed, and a complete set of rotational and centrifugal distortion constants for the ground and ν5 = 1 states have been determined. The rotational constants of the ground states are (cm−1) [Formula: see text] and the following geometrical parameters were obtained for the planar trans-conformation of diimide : [Formula: see text] From the intensity alternation observed in the J structure of N2H2 spectrum, it is concluded that diimide has a totally symmetric ground state.

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