The effect of anharmonic vibration and centrifugal distortion on nuclear shielding in linear triatomic molecules: NNO and CO2

1984 ◽  
Vol 81 (6) ◽  
pp. 2556-2561 ◽  
Author(s):  
Cynthia J. Jameson ◽  
H.‐Jörg Osten
Keyword(s):  
Centrifugal Distortion ◽  
Triatomic Molecules ◽  
Anharmonic Vibration ◽  
Nuclear Shielding

Vibration–rotation interaction constants and the cubic potential function of the NO2 molecule in the small-amplitude approximation

1984 ◽  
Vol 62 (12) ◽  
pp. 1315-1322 ◽  
Author(s):  
Yonezo Morino ◽  
Mitsutoshi Tanimoto
Keyword(s):  
Potential Function ◽  
Small Amplitude ◽  
Microwave Measurement ◽  
Centrifugal Distortion ◽  
Rotational Constants ◽  
Triatomic Molecules ◽  
Standard Deviations ◽  
Vibration Rotation ◽  
Centrifugal Distortion Constants ◽  
Infrared Data

Vibration–rotation interaction constants and cubic potential constants were calculated in the small-amplitude approximation. The standard deviations of the rotational constants previously obtained by the microwave measurement were critically examined and found to depend strongly on the centrifugal distortion constants of the infrared data. Although the Coriolis interactions were all neglected, the α and γ constants thus obtained, together with the cubic potential constants, indicate no abnormal feature, in comparison with those of the ordinary triatomic molecules already studied.

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.

Triatomic molecules

2018 ◽  
Author(s):  
John H. D. Eland ◽  
Raimund Feifel
Keyword(s):  
Degrees Of Freedom ◽  
Normal Modes ◽  
Electronic States ◽  
Triatomic Molecules ◽  
Doubly Charged Ions ◽  
Spectral Bands ◽  
Valence Electrons ◽  
Doubly Charged ◽  
Charged Ions ◽  
Double Ionisation

Double ionisation of the triatomic molecules presented in this chapter shows an added degree of complexity. Besides potentially having many more electrons, they have three vibrational degrees of freedom (three normal modes) instead of the single one in a diatomic molecule. For asymmetric and bent triatomic molecules multiple modes can be excited, so the spectral bands may be congested in all forms of electronic spectra, including double ionisation. Double photoionisation spectra of H2O, H2S, HCN, CO2, N2O, OCS, CS2, BrCN, ICN, HgCl2, NO2, and SO2 are presented with analysis to identify the electronic states of the doubly charged ions. The order of the molecules in this chapter is set first by the number of valence electrons, then by the molecular weight.

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