An Eckart-Watson Hamiltonian for linear molecules in the rectilinear displacement w-coordinates and an application to HCN

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Title: An Eckart-Watson Hamiltonian for linear molecules in the rectilinear displacement w-coordinates and an application to HCN
Author(s): Wang, Feng; McCourt, F. R. W.; Von Nagy-Felsobuki, E. I.
Abstract: A 3N-5 Eckart-Watson vibration-rotation Hamiltonian for linear triatomic molecules was developed in terms of rectilinear displacement w-coordinates. The w-coordinate system has been developed in order to minimize vibration- rotation coupling. For numerical simplicity, a 3N-6 Hamiltonian was obtained by constraining the bending vibrations to the xz-plane. Vibrational (J = 0) solution algorithms for both four- and three-dimensional representations utilize finite-element method and grid techniques (Gaussian quadrature and discrete variable representation). The validities and accuracies of the Hamiltonians and their solution algorithms have been examined using a recent ab initio potential energy surface [A.T. Wong, G.B. Bacskay, Mol. Phys. 79 (1993) 819] to calculate the vibrational eigenenergies of the HCN molecule.
Publication type: Journal article
Source: Journal of Molecular Structure: THEOCHEM, Vol. 497, no. 1-3 (Feb 2000), pp. 227-240
Publication year: 2000
Keyword(s): Algorithm; Article; Calculation; Chemical analysis; Chemical reaction; Eckart-Watson Hamiltonian; Energy; Linear triatomics; Rectilinear displacement vibrational w- coordinates; Vibration; Vibrational solution algorithm
Publisher: Elsevier
ISSN: 0166-1280
Publisher URL: http://dx.doi.org/10.1016/S0166-1280(99)00373-5
Peer reviewed