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[null,"1.","Record Nr.",null,"UNINA9911018944903321"]
[null,null,"Titolo",null,"Global and accurate vibration Hamiltonians from high resolution molecular spectroscopy / / edited by Michel Herman ... [et al.]"]
[null,null,"Pubbl/distr/stampa",null,"New York ; ; Chichester, : Wiley, c1999"]
[null,null,"ISBN",null,"9786612682025"]
[{"$nulls":4},"9781282682023"]
[{"$nulls":4},"1282682024"]
[{"$nulls":4},"9780470141670"]
[{"$nulls":4},"0470141670"]
[{"$nulls":4},"9780470142202"]
[{"$nulls":4},"0470142200"]
[null,null,"Descrizione fisica",null,"1 online resource (450 p.)"]
[null,null,"Collana",null,"Advances in chemical physics ; ; v. 108"]
[null,null,"Disciplina",null,"541.3"]
[{"$nulls":4},"541.305"]
[{"$nulls":4},"541/.08"]
[null,null,"Soggetti",null,"Hamiltonian systems"]
[{"$nulls":4},"Molecular spectroscopy"]
[{"$nulls":4},"High resolution spectroscopy"]
[null,null,"Lingua di pubblicazione",null,"Inglese"]
[null,null,"Formato",null,"Materiale a stampa"]
[null,null,null,"Livello bibliografico","Monografia"]
[null,null,null,"Note generali","Description based upon print version of record."]
[null,null,null,"Nota di bibliografia","Includes bibliographical references and indexes."]
[null,null,"Nota di contenuto",null,"Advances in CHEMICAL PHYSICS; CONTENTS; Series Introduction; I. General Introduction; II. The Forward Trip: From the Hamiltonian to the Vibration-Rotation Spectrum; A. Introduction; B. The Forward Trip: An Ab Initio Approach; 1. Exact Quantum Mechanical Formulation; a. Full Molecular Hamiltonian; b. Born-Oppenheimer Separation; c. Translation-Free Hamiltonian; d. Vibration-Rotation Separation; 1. MOLECULAR AXIS SYSTEM (MAS); 2. ROTATION COORDINATES; 3. ECKART FRAME; 4. VIBRATION COORDINATES; e. Exact Vibration-Rotation Hamiltonian; 1. VIBRATION-ROTATION KINETIC ENERGY OPERATOR"]
[{"$nulls":4},"2. POTENTIAL-ENERGY SURFACE3. EXACT VIBRATION-ROTATION SCHRODINGER EQUATION; f. Variational Resolution of the Vibration-Rotation Schrodinger equation; 1. VARIATIONAL PRINCIPLE; 2. LINEAR VARIATIONAL METHOD; 3. CONFIGURATION INTERACTION METHOD; 4. DIAGONALISATION OF THE VIBRATION-ROTATION HAMILTONIAN; 5. "]
[{"$nulls":4},"ENERGY SPECTRUM OF THE VIBRATION-ROTATION HAMILTONIAN; 6. VIBRATION-ROTATION TRANSITION ENERGIES; g. Vibration-Rotation Lines Intensities; 1 . OPTICAL VIBRATION-ROTATION TRANSITION PROBABILITIES; 2. ELECTRIC DIPOLE TRANSITION PROBABILITIES; 3. DIPOLE MOMENT SURFACE"]
[{"$nulls":4},"h. Full Ab Inirio Forward Trip2. Towards a Converged Ab Initio Approach; a. Setting the Ab Initio Approach; 1. NEED FOR A PES; 2. GENERAL PROBLEMS WITH PES AND DMS; b. Choice of a Coordinate System; 1. CRITERIA; 2. RECTILINEAR VERSUS CURVILINEAR COORDINATES; c. Selected Curvilinear Coordinates; 1. CURVILINEAR BOND-ANGLE COORDINATES; 2. LOCAL-MODE COORDINATES; 3. HELIOCENTRIC-TYPE COORDINATES; 4. ADAPTED STRETCHING COORDINATES; 5. POTENTIAL-ADAPTED COORDINATES; 6. ADAPTED BENDING COORDINATES; 7. OPTIMISED COORDINATES; 8. CURVILINEAR NORMAL COORDINATES; 9. TRANSFORMATION OF COORDINATES"]
[{"$nulls":4},"d. Approximate PES from Quantum Chemistry1. AB INITIO LEVEL OF CALCULATION; 2. ANALYTICAL EXPRESSION FOR THE PES; 3. ADJUSTMENT OF AN ANALYTICAL FUNCTION TO AB INITIO CALCULATED POINTS; 4. ANALYTICAL VERSUS NUMERICAL DERIVATIVES CALCULATIONS; 5. AB INlTIO DVR APPROACH; e. Ah initio Electric Dipole Moment Surfaces; f. Variational Methods; 1. CONTRACTION OR DIAGONALIZATION-TRUNCATION; 2. GENERAL MEAN-FIELD OPTIMIZATIONS; 3. THE VIBRATIONAL MULTICONFIGURATIONAL SCF METHOD; 4. DISCRETE-VARIABLE REPRESENTATION (DVR); 5. ADIABATIC APPROACHES"]
[{"$nulls":4},"6. MORSE OSCILLATOR RIGID BENDER INTERNAL DYNAMICS (MORBID) APPROACHg. Perturbation Theory Methods; 1. BASIC FORMULAS; 2. TREATMENT OF RESONATING STATES; 3. HIGH ORDER CANONICAL VAN VLECK PERTURBATION THEORY (CVPT); C. Acetylene: A Laboratory for Intramolecular Advances; 1. The Acetylene Molecule; a. Both Simple and Complex; b. Symmetry Properties; c. Topology of the Ground-State PES; d. Calculated Properties; e. Coordinate Systems; 1. 9D SYSTEMS; 2. 6D SYSTEMS; 3. SYMMETRY-ADAPTED COORDINATES; 4. RECTILINEAR NORMAL COORDINATES; 5. PLANAR 5D SYSTEMS"]
[{"$nulls":4},"f. Vibration-Rotation Hamiltonian for Acetylene"]
[null,null,null,"Sommario/riassunto","The latest in a series providing chemical physicists with a forum for critical, authoritative evaluations of advances in every area of the discipline, this stand-alone volume focuses on using high resolution molecular spectroscopy to arrive at global and accurate Vibration Hamiltonians."]