Theoretical study of highly excited vibrational states of bent triatomic molecules using transformed internal coordinates

1993 ◽  
Vol 97 (8) ◽  
pp. 1507-1510 ◽  
Author(s):  
Guosen Yan ◽  
Daiqian Xie ◽  
Junkai Xie ◽  
Anmin Tian
Keyword(s):  
Theoretical Study ◽  
Vibrational States ◽  
Triatomic Molecules ◽  
Internal Coordinates ◽  
Highly Excited Vibrational States

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.

scholarly journals The Study of Dynamical Potentials of Highly Excited Vibrational States of HOBr

2013 ◽  
Vol 14 (3) ◽  
pp. 5250-5263 ◽  
Author(s):  
Aixing Wang ◽  
Lifeng Sun ◽  
Chao Fang ◽  
Yibao Liu
Keyword(s):  
Vibrational States ◽  
Highly Excited Vibrational States

scholarly journals Highly excited vibrational states of HCN around 30000cm−1

2006 ◽  
Vol 125 (17) ◽  
pp. 174306 ◽  
Author(s):  
R. Z. Martínez ◽  
Kevin K. Lehmann ◽  
Stuart Carter
Keyword(s):  
Vibrational States ◽  
Highly Excited Vibrational States
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