Journal ArticleDOI
Simplification of the molecular vibration-rotation hamiltonian
TLDR
In this paper, the Darling-Dennison vibration-rotation hamiltonian for a non-linear molecule is rearranged to the form: the order of the factors in the first term is immaterial, on account of the relation.Abstract:
By use of the commutation relations and sum rules, the Darling-Dennison vibration-rotation hamiltonian for a non-linear molecule is rearranged to the form: The order of the factors in the first term is immaterial, on account of the relation: A simple expansion is given for the μαβ tensor in terms of the normal coordinates.read more
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The HITRAN 2008 molecular spectroscopic database
Laurence S. Rothman,Iouli E. Gordon,Yurii L. Babikov,A. Barbe,D. Chris Benner,Peter F. Bernath,Manfred Birk,Luca Bizzocchi,Vincent Boudon,Linda R. Brown,Alain Campargue,Kelly Chance,Edward A. Cohen,L. H. Coudert,V. M. Devi,Brian J. Drouin,André Fayt,Jean-Marie Flaud,Robert R. Gamache,Jeremy J. Harrison,Jean-Michel Hartmann,Christian Hill,Joseph T. Hodges,D. Jacquemart,Antoine Jolly,Julien Lamouroux,R. J. Le Roy,Gang Li,David A. Long,O.M. Lyulin,C.J. Mackie,Steven T. Massie,Semen Mikhailenko,Holger S. P. Müller,Olga V. Naumenko,Andrei Nikitin,Johannes Orphal,V.I. Perevalov,Agnes Perrin,E. R. Polovtseva,Charlotte Richard,Mary Ann H. Smith,Evgeniya Starikova,Keeyoon Sung,S.A. Tashkun,Jonathan Tennyson,Geoff Toon,Vl.G. Tyuterev,G. Wagner +48 more
TL;DR: The new HITRAN is greatly extended in terms of accuracy, spectral coverage, additional absorption phenomena, added line-shape formalisms, and validity, and molecules, isotopologues, and perturbing gases have been added that address the issues of atmospheres beyond the Earth.
Journal ArticleDOI
Reaction path Hamiltonian for polyatomic molecules
TL;DR: In this paper, the authors derived the classical Hamiltonian of a polyatomic system in terms of these coordinates and their conjugate momenta for the general case of an N atom system with a given nonzero value of the total angular momentum.
Journal ArticleDOI
Anharmonic force constant calculations
A.R. Hoy,Ian Mills,G. Strey +2 more
TL;DR: The relationship of the anharmonic force constants in curvilinear internal coordinates to the observed vibration-rotation spectrum of a molecule is reviewed in this paper, where a simplified method of setting up the required non-linear coordinate transformations is described: this makes use of an L tensor, which is a straightforward generalization of the L matrix used in the customary description of harmonic force constant calculations.
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Solution of the Schrödinger equation by a spectral method II: Vibrational energy levels of triatomic molecules
Michael D. Feit,J. A. Fleck +1 more
TL;DR: The spectral method as discussed by the authors utilizes numerical solutions to the time-dependent Schrodinger equation to generate the energy eigenvalues and eigenfunctions of the timeindependent Schröter equation.
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The vibration-rotation problem in triatomic molecules allowing for a large-amplitude bending vibration
TL;DR: In this article, the authors derived an expression for the vibration-rotation Hamiltonian of a triatomic molecule using a curvilinear bending coordinate and two rectilinear stretching coordinates in such a way that the Hamiltonian obtained is applicable for any linear or bent, and allows for large displacements of the bending coordinate.
References
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Journal ArticleDOI
Determination of Centrifugal Distortion Coefficients of Asymmetric‐Top Molecules
TL;DR: In this article, the rotational Hamiltonian of an asymmetric-top molecule in a given vibrational state, obtained by the usual vibrational perturbation treatment, is transformed by means of a unitary transformation to a reduced Hamiltonian which is suitable for fitting to observed energies.
Journal ArticleDOI
Some Studies Concerning Rotating Axes and Polyatomic Molecules
TL;DR: In this article, the Brester-Wigner theory of small vibrations when the potential energy is invariant under the rotation displacement group is developed, and it is shown that the use of these coordinates implies the use a particular (normal) system of rotating axes whose construction is given.