Erratum - Spectroscopic constants of spherical top molecules. q 2J2 and q2J3 terms for interacting states 1000, 0010 and 0100, 0001 of AB4 molecules

No abstract availabl

Spectroscopic constants of spherical top molecules. q2 J2 and q 2 J3 terms for interacting states 1000, 0010 and 0100, 0001 of ab4 molecules

The effective Hamiltonians in terms of irreducible tensor operators for interacting states 0100, 0001 and 1000, 0010 of tetrahedral molecules AB 4 are considered. The formulas for spectroscopic parameters tΩ S,S(κ,Γ)ΓsΓs', coefficients of tensor operators of the type q2 J2 and q 2 J3, are derived.On considère les Hamiltoniens effectifs, en termes d'opérateurs tensoriels irréductibles, pour les états en interaction 0100, 0001 et 1000, 0010 de molécules tétraédriques AB4. On établit les formules donnant les paramètres spectroscopiques tΩS,S(K,Γ)ΓsΓs', coefficients des opérateurs tensoriels de type q2 J2 et q2 J3

Effect of bending vibration on rotation and centrifugal distortion parameters of XY2 molecules. Application to the water molecule

The calculation of the anomalous behaviour of rotation and centrifugal distortion parameters of H2O molecule with a Lorentz + quadratic zero-order potential is presented. Particular cases of general giving the dependence of these parameters with respect to the quantum number v 2 associated with the bending vibration are discussed.Ce travail présente le calcul du comportement anormal des paramètres de rotation et de distorsion centrifuge de la molécule H2O à partir du potentiel Lorentz + quadratique d'ordre zéro. Des cas particuliers des formules générales de dépendance de ces paramètres en fonction du nombre quantique v2 associé à la vibration de déformation angulaire sont discutés

THE HIGH RESOLUTION INFRARED SPECTRUM OF CH3DCH_{3} D IN THE REGION 900−3200cm−1900 - 3200 cm^{-1}

Author Institution: Laboratory of Theoretical Spectroscopy, Institute of Atmospheric Optics; Laboratoire de Physique, Universit\'e de Bourgogne; Laboratoire de Spectroscopie Mol\'{e}culaire Amosph\'{e}rique, Facult\'e des Sciences, Univeersit\'{e} de Reims; Jet Propulsion Laboratory, California Institute of TechnologyThe high resolution absorption spectrum of $CH_{3}D$ in the region $900 - 3200 cm^{-1}$ has been revisited on the basis of new long path experimental data recorded with the Fourier- transform spectrometer at Kitt Peak. A theoretical model used previously for spherical rotors has been adapted for symmetric top molecules in order lo analyze the vibrational polyads of $CH_{3}D$ simultaneously. The Triad-GS, Nonad-GS and Nonad-Triad band systems have been investigated. The standard deviation achieved for 3377 line positions of the Triad was 0.56 $10^{-3} cm^{-1}$, representing an improvement of one order of magnitude with respect to the most recent analysis. The Standard deviation achieved for 2335 line positions of the Nonad was $3.15 10^{-3} cm^{-1}$, representing the first global analysis of such a complex system of nine interacting hands. Intensities of the Triad and Nonad have been fitted as well. The hot band intensities were estimated through direct extrapolation of the Triad dipole moment

RESOLUTION OF A CONVERGENCE PROBLEM IN DIRECT-POTENTIAL-FIT DATA ANALYSES USING THE HERMAN-ASGHARIAN HAMILTONIAN

Author Institution: Department of Chemistry, University of Waterloo, Waterloo, Ontario; N2L 3G1, Canada; Department of Chemistry, Dalhousie University, Halifax, Nova Scotia,; B3H 4J3 Canada; Group de Spectrometrie Moleculaires et Atmospherique, CNRS UMR; 6089, BP 1039, F-51687, Reims Cedex 2, FranceThe effective radial Schrodinger equation based on the Herman-Asgharian}\, {\bf 19}, 305 (1966).} Hamiltonian for a diatomic molecule in a $^1\Sigma$ state has the form \vspace{-2mm} \begin{equation} -\,\frac{\hbar^2}{2\mu} [1 + \beta(r)] \frac{d^2\psi_{v,j}(r)}{dr^2 } + \left\{ \left[V_{\mathrm{CN}}(r) + \Delta V_{\mathrm{ad}}(r) \right] + \frac{ \hbar^2}{2\mu\,r^2} [1 + \alpha(r)] [J(J+1)] \right\} \psi_{v,j}(r) = E_{v,J} \psi_{v,j}(r) \label{eq:HAham} \end{equation} in which $\,\beta(r)\,$ and $\,\alpha(r)\,$ represent the effects of non-adiabatic corrections to the radial and angular kinetic energy operators, respectively, and $\,\Delta V_{\mathrm{ad} }(r)\,$ is the adiabatic correction to the ``clamped nuclei'' potential energy function function $\,V_{ \mathrm{CN}}(r)\,$. An internal convergence problem encountered when utilizing wavefunction propagator methods for direct-potential-fit diatomic data analyses using this Hamiltonian is described and corrected. Improved Hamiltonian parameters for the ground states of GaH and ArH$^+$ will be reported