Algebraic-Matrix Calculation of Vibrational Levels of Triatomic Molecules
نویسندگان
چکیده
منابع مشابه
Triatom, Select and Rotlev - for the Calculation of the Ro-vibrational Levels of Triatomic Molecules
Title ofprogram: TRIATOM Method of solution A basis is constructed as a product of radial (either Morse Catalogue number: AALO oscillator-like or spherical oscillator) functions and associated Legendre polynomials for the bending coordinate, with rotaProgram obtainable from: CPC Program Library, Queen’s Unition matrices carrying the rotational motion. A secular matrix versity of Belfast, N. Ire...
متن کاملA Generalized Approach to the Calculation of Ro-vibrational Spectra of Triatomic Molecules
A generalization of the well known atom-diatom scattering hamiltonian to a coordinate system of two lengths and an angle is derived, another special case of which is a previously known bond angle-bond length hamiltonian. Different axis embeddings are also considered. The formalism is applied to the ro-vibrational levels of D2 H+, CH~ and HDHe (A 1A') and the advantage of a judicious choice of c...
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The TRIATOM program suite calculates energy levels, wavefunctions, and where appropriate, dipole transition moments and spectra, for rotating and vibrating triatomic molecules. Potential energy, and where necessary, dipole surfaces must be provided. The programs use an exact (within the Born—Oppenheimer approximation) Hamiltonian, offer a choice of several body-fixed, internal coordinate system...
متن کاملA Program Suite for the Calculation of Ro-vibrational Spectra of Triatomic Molecules
A program suite for the calculation of ro-vibrational eigenfunctions of triatomic molecules is presented. The suite enables first principles calculations — starting from a set of basis functions and electronic potential energy and dipole surfaces — of the energy levels, transition frequencies and synthetic stick spectra to be made. The suite is based around the main driver program TRIATOM. This...
متن کاملCalculation of anharmonic vibrational spectroscopy of small biological molecules
R. B. Gerber,* B. Brauer, S. K. Gregurick and G. M. Chaban Department of Physical Chemistry and Fritz Haber Research Center, The Hebrew University, Jerusalem 91904, Israel Department of Chemistry, University of California, Irvine, CA 92697, USA Department of Chemistry and Biochemistry, University of Maryland, Baltimore County, Baltimore, MD 20215, USA NASA Ames Research Center, Moffet Field, CA...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2009
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp8105474