Titlebook: Ab Initio Variational Calculations of Molecular Vibrational-Rotational Spectra; Debra J. Searles,Ellak I. Nagy-Felsobuki Book 1993 Springe

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https://doi.org/10.1007/978-3-662-05561-8Atom; Molecular spectroscopy; Molekülspektroskopie; Schrödinger equation; Theoretische Chemie; Vibration;

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Ab Initio Variational Calculations of Molecular Vibrational-Rotational Spectra978-3-662-05561-8Series ISSN 0342-4901 Series E-ISSN 2192-6603

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700 B.C.–A.D. 1, Broadened Horizonsith singularities [1] workers will continue to represent surfaces by functional forms. Consequently, there have been numerous functional representations proposed in the literature, with the review of Searles and von Nagy-Felsobuki [2] and monographs of Murrell and coworkers [3], Mezey [4] and Varandas [5] documenting some of these approaches.

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Marshall I. Weisler,David A. Clagueare well, the simple harmonic oscillator and Morse potential problems. As the eigenenergies and eigenfunctions of these systems are known exactly, they serve as useful systems for the assessment of solution algorithms to be applied to more general problems.

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https://doi.org/10.1007/978-3-319-31400-6The motion of a molecule may be thought of as collective motion due to its constituent particles. Often observables are explained based on the assumption that the motion of the electrons depends only parametrically on the nuclear positions.

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Long-Term Human–Environment Relationsete potential energy surface is not a trivial exercise, since care must be taken in: the design of the basis set; the configuration interaction (CI) methodology employed; the design of the geometrical grid for the calculations. Of these, the latter is the possibly the least understood, although rece