Singlet-Triplet Interaction of the 1Π And 3Σ– Terms in Linear Triatomic Molecules

2021 ◽  
Vol 15 (3) ◽  
pp. 407-412
Author(s):  
L. V. Poluyanov ◽  
V. G. Ushakov
Keyword(s):  
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.

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.

Bonding in and spectroscopic properties of gaseous triatomic molecules

1980 ◽  
Vol 67 ◽  
pp. 159-167 ◽  
Author(s):  
M. Spoliti ◽  
G. De Maria ◽  
L. D'alessio ◽  
M. Maltese
Keyword(s):  
Spectroscopic Properties ◽  
Triatomic Molecules

scholarly journals Hidden aspects of the Structural theory of chemistry: MC-QTAIM analysis reveals “alchemical” transformation from a triatomic to a diatomic structure

2015 ◽  
Vol 17 (1) ◽  
pp. 245-255 ◽  
Author(s):  
Mohammad Goli ◽  
Shant Shahbazian
Keyword(s):  
Critical Mass ◽  
Structural Theory ◽  
Qtaim Analysis ◽  
Triatomic Molecules

The structures of the triatomic molecules transform topologically into the diatomics diminishing the mass of quantum proton below the critical mass.

Lasers operating on cascade transitions of triatomic molecules

1990 ◽  
Vol 11 (2) ◽  
pp. 145-171
Author(s):  
A. S. Biryukov ◽  
V. A. Shcheglov
Keyword(s):  
Triatomic Molecules ◽  
Cascade Transitions
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