Computational Spectroscopy of Polyatomic Molecules

1. Introduction. 2. Coordinates Choice. 3. KEO: Coordinate Transformation. 4. KEO: Triatomic Molecules. 5. Basis Sets. 6. Symmetry-adapted Basis Sets. 7. Applications. Bibliography. Index.

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• Análise de espectro, spectrochemistry, espectrometria de massa
• Física da estrutura nuclear
• Química física

Rotational-vibrational Hamiltonian;Finite Basis set Representations;FBR;Discrete Variable Representations;DVR;Variational methods;Valence Coordinates;Analytic Algebra;Polyatomic Molecule;Molecular Frame;Triatomic Molecules;Computer Algebra Program;Rectilinear Coordinates;Dipole Moment Components;Computational Pipeline;Line Strength;Nuclear Spin;Coriolis Interaction;Nuclear Coordinates;Vibrational Coordinates;Dipole Moment;Potential Energy Functions;Irreducible Spherical Tensor;Potential Parameters;Hellmann Feynman Theorem;Cgs Unit;Ortho-para Conversions;Vibrational Degrees;Specific Energy Values;Linear Geometries;Linear Configuration