LEADER 05169nam 2200673Ia 450 001 9910829966903321 005 20230422044822.0 010 $a1-282-68202-4 010 $a9786612682025 010 $a0-470-14167-0 010 $a0-470-14220-0 035 $a(CKB)1000000000376735 035 $a(EBL)455857 035 $a(SSID)ssj0000388244 035 $a(PQKBManifestationID)11264098 035 $a(PQKBTitleCode)TC0000388244 035 $a(PQKBWorkID)10423536 035 $a(PQKB)10526128 035 $a(MiAaPQ)EBC455857 035 $a(OCoLC)123565858 035 $a(EXLCZ)991000000000376735 100 $a19990115d1999 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aGlobal and accurate vibration Hamiltonians from high resolution molecular spectroscopy$b[electronic resource] /$fedited by Michel Herman ... [et al.] 210 $aNew York ;$aChichester $cWiley$dc1999 215 $a1 online resource (450 p.) 225 1 $aAdvances in chemical physics ;$vv. 108 300 $aDescription based upon print version of record. 311 $a0-471-32843-X 320 $aIncludes bibliographical references and indexes. 327 $aAdvances 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 327 $a2. 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 327 $ah. 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 327 $ad. 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 327 $a6. 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 327 $af. Vibration-Rotation Hamiltonian for Acetylene 330 $aThe latest in a series providing chemical physicists with a forum for critical, authoritative evaluations of advances in every area of the discipline, this stand-alone volume focuses on using high resolution molecular spectroscopy to arrive at global and accurate Vibration Hamiltonians. 410 0$aAdvances in chemical physics ;$vv. 108. 606 $aHamiltonian systems 606 $aMolecular spectroscopy 606 $aHigh resolution spectroscopy 615 0$aHamiltonian systems. 615 0$aMolecular spectroscopy. 615 0$aHigh resolution spectroscopy. 676 $a541.3 676 $a541.305 676 $a541/.08 701 $aHerman$b Michel$01634296 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910829966903321 996 $aGlobal and accurate vibration Hamiltonians from high resolution molecular spectroscopy$93974449 997 $aUNINA