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Global and accurate vibration Hamiltonians from high resolution molecular spectroscopy [[electronic resource] /] / edited by Michel Herman ... [et al.]
| Global and accurate vibration Hamiltonians from high resolution molecular spectroscopy [[electronic resource] /] / edited by Michel Herman ... [et al.] |
| Pubbl/distr/stampa | New York ; ; Chichester, : Wiley, c1999 |
| Descrizione fisica | 1 online resource (450 p.) |
| Disciplina |
541.3
541.305 541/.08 |
| Altri autori (Persone) | HermanMichel |
| Collana | Advances in chemical physics |
| Soggetto topico |
Hamiltonian systems
Molecular spectroscopy High resolution spectroscopy |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-282-68202-4
9786612682025 0-470-14167-0 0-470-14220-0 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
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
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. 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 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 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 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 f. Vibration-Rotation Hamiltonian for Acetylene |
| Record Nr. | UNINA-9910144264803321 |
| New York ; ; Chichester, : Wiley, c1999 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Global and accurate vibration Hamiltonians from high resolution molecular spectroscopy [[electronic resource] /] / edited by Michel Herman ... [et al.]
| Global and accurate vibration Hamiltonians from high resolution molecular spectroscopy [[electronic resource] /] / edited by Michel Herman ... [et al.] |
| Pubbl/distr/stampa | New York ; ; Chichester, : Wiley, c1999 |
| Descrizione fisica | 1 online resource (450 p.) |
| Disciplina |
541.3
541.305 541/.08 |
| Altri autori (Persone) | HermanMichel |
| Collana | Advances in chemical physics |
| Soggetto topico |
Hamiltonian systems
Molecular spectroscopy High resolution spectroscopy |
| ISBN |
1-282-68202-4
9786612682025 0-470-14167-0 0-470-14220-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
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
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. 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 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 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 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 f. Vibration-Rotation Hamiltonian for Acetylene |
| Record Nr. | UNINA-9910829966903321 |
| New York ; ; Chichester, : Wiley, c1999 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Global and accurate vibration Hamiltonians from high resolution molecular spectroscopy / / edited by Michel Herman ... [et al.]
| Global and accurate vibration Hamiltonians from high resolution molecular spectroscopy / / edited by Michel Herman ... [et al.] |
| Pubbl/distr/stampa | New York ; ; Chichester, : Wiley, c1999 |
| Descrizione fisica | 1 online resource (450 p.) |
| Disciplina |
541.3
541.305 541/.08 |
| Altri autori (Persone) | HermanMichel |
| Collana | Advances in chemical physics |
| Soggetto topico |
Hamiltonian systems
Molecular spectroscopy High resolution spectroscopy |
| ISBN |
9786612682025
9781282682023 1282682024 9780470141670 0470141670 9780470142202 0470142200 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
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
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. 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 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 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 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 f. Vibration-Rotation Hamiltonian for Acetylene |
| Record Nr. | UNINA-9911018944903321 |
| New York ; ; Chichester, : Wiley, c1999 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Identification of compounds in water above a pollutant plume by high resolution mass spectroscopy [[electronic resource] /] / Andrew H. Grange and G. Wayne Sovocool
| Identification of compounds in water above a pollutant plume by high resolution mass spectroscopy [[electronic resource] /] / Andrew H. Grange and G. Wayne Sovocool |
| Autore | Grange Andrew H. <1946-> |
| Pubbl/distr/stampa | [Las Vegas, NV] : , : [U.S. EPA, ORD, NERL, Environmental Sciences Division], , [2007] |
| Descrizione fisica | 1 online resource (37 pages) : illustrations |
| Altri autori (Persone) | SovocoolG. Wayne |
| Soggetto topico |
Water - Pollution - United States
High resolution spectroscopy |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910698178403321 |
Grange Andrew H. <1946->
|
||
| [Las Vegas, NV] : , : [U.S. EPA, ORD, NERL, Environmental Sciences Division], , [2007] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Rotational spectra of elusive molecules in the laboratory and in space / / Silvia Spezzano
| Rotational spectra of elusive molecules in the laboratory and in space / / Silvia Spezzano |
| Autore | Spezzano Silvia |
| Pubbl/distr/stampa | Göttingen, [Germany] : , : Cuvillier Verlag, , 2014 |
| Descrizione fisica | 1 online resource (143 pages) : illustrations, tables |
| Disciplina | 543.62 |
| Soggetto topico | High resolution spectroscopy |
| ISBN | 3-7369-4761-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910794960203321 |
|
Spezzano Silvia
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||
| Göttingen, [Germany] : , : Cuvillier Verlag, , 2014 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Rotational spectra of elusive molecules in the laboratory and in space / / Silvia Spezzano
| Rotational spectra of elusive molecules in the laboratory and in space / / Silvia Spezzano |
| Autore | Spezzano Silvia |
| Pubbl/distr/stampa | Göttingen, [Germany] : , : Cuvillier Verlag, , 2014 |
| Descrizione fisica | 1 online resource (143 pages) : illustrations, tables |
| Disciplina | 543.62 |
| Soggetto topico | High resolution spectroscopy |
| ISBN | 3-7369-4761-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910816051503321 |
|
Spezzano Silvia
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| Göttingen, [Germany] : , : Cuvillier Verlag, , 2014 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Theory and modeling of cylindrical nanostructures for high-resolution coverage spectroscopy / / Stefano Bottacchi, Francesca Bottacchi
| Theory and modeling of cylindrical nanostructures for high-resolution coverage spectroscopy / / Stefano Bottacchi, Francesca Bottacchi |
| Autore | Bottacchi Stefano |
| Pubbl/distr/stampa | Amsterdam, Netherlands : , : Elsevier, , 2017 |
| Descrizione fisica | 1 online resource (503 pages) : illustrations (some color), graphs |
| Disciplina | 543.62 |
| Collana | Micro & Nano Technologies Series |
| Soggetto topico |
High resolution spectroscopy
Nanostructured materials - Spectra |
| ISBN | 0-323-52732-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910583042303321 |
|
Bottacchi Stefano
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| Amsterdam, Netherlands : , : Elsevier, , 2017 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Very high resolution spectroscopy / Ralph J. Smith
| Very high resolution spectroscopy / Ralph J. Smith |
| Autore | Smith, Ralph J. |
| Pubbl/distr/stampa | New York : Academic Press, Inc., 1976 |
| Descrizione fisica | xvi, 276 p. : ill. ; 24 cm. |
| Soggetto topico | High resolution spectroscopy |
| Classificazione |
53(082.2)
53.0.64 53.2.4 53.2.63 535'.84 QC454.H618 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNISALENTO-991001323579707536 |
|
Smith, Ralph J.
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| New York : Academic Press, Inc., 1976 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. del Salento | ||
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