Theoretical study of highly vibrational states of nonlinear triatomic molecules using Lie algebraic approach

2000 ◽  
Vol 43 (1) ◽  
pp. 99-104 ◽  
Author(s):  
Zheng Yujun ◽  
Ding Shiliang
Keyword(s):  
Theoretical Study ◽  
Algebraic Approach ◽  
Vibrational States ◽  
Triatomic Molecules

Energies and Electric Dipole Moments of the Bound Vibrational States of HN2+ and DN2+

2008 ◽  
Vol 73 (6-7) ◽  
pp. 873-897 ◽  
Author(s):  
Vladimír Špirko ◽  
Ota Bludský ◽  
Wolfgang P. Kraemer
Keyword(s):  
Dipole Moment ◽  
Nearest Neighbor ◽  
Energy Surface ◽  
Dipole Moments ◽  
Three Dimensional ◽  
Vibrational States ◽  
Spacing Distribution ◽  
Triatomic Molecules ◽  
Vibrational Levels ◽  
Different Levels

The adiabatic three-dimensional potential energy surface and the corresponding dipole moment surface describing the ground electronic state of HN2+ (Χ1Σ+) are calculated at different levels of ab initio theory. The calculations cover the entire bound part of the potential up to its lowest dissociation channel including the isomerization barrier. Energies of all bound vibrational and low-lying ro-vibrational levels are determined in a fully variational procedure using the Suttcliffe-Tennyson Hamiltonian for triatomic molecules. They are in close agreement with the available experimental numbers. From the dipole moment function effective dipoles and transition moments are obtained for all the calculated vibrational and ro-vibrational states. Statistical tools such as the density of states or the nearest-neighbor level spacing distribution (NNSD) are applied to describe and analyse general patterns and characteristics of the energy and dipole results calculated for the massively large number of states of the strongly bound HN2+ ion and its deuterated isotopomer.

Theoretical Study of Rotational Spectroscopy of Acetonitrile-d3in the Ground and Different Excited Vibrational States

2008 ◽  
Vol 5 (2) ◽  
pp. 201-218
Author(s):  
Motamedi Masoud ◽  
Moradi Parinaz
Keyword(s):  
Least Squares ◽  
Millimeter Wave ◽  
Theoretical Study ◽  
Rotational Spectroscopy ◽  
Accuracy Analysis ◽  
Centrifugal Distortion ◽  
Vibrational States ◽  
Rotational Spectra ◽  
Centrifugal Distortion Constants

The millimeter-wave rotational spectra of the ground and excited vibrational states v8= 1 and v8= 2 of the symmetric top molecule CD3CN have been analyzed again. Thel= ± 1 in v8=1,l= 0 andl= ± 2 series in v8= 2 states have been assigned respectively. The assignment and analysis of the measurements with a least – squares procedure have made it possible to obtain the rotational, quartic and sextic centrifugal distortion constants with more reliable and higher accuracy. Analysis of the v8= 2 state gave the following rotational parameters: Aζ = 62218.96 MHz and xll= 87527.70 MHz. Investigation in v8= 2 state indicates thatl-resonance is observed for this molecule aroundk=xℓℓ+(A−B)−2AζAζ−(A−B)≈4.

scholarly journals Algebraic approach to molecular rotation‐vibration spectra. II. Triatomic molecules

1983 ◽  
Vol 79 (6) ◽  
pp. 2515-2536 ◽  
Author(s):  
O. S. van Roosmalen ◽  
F. Iachello ◽  
R. D. Levine ◽  
A. E. L. Dieperink
Keyword(s):  
Algebraic Approach ◽  
Molecular Rotation ◽  
Vibration Spectra ◽  
Triatomic Molecules
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