Cover
Front-matter
ISBN 9783642321870
Preface
Contents
A Introduction
I Energy level designations
I.1 Vibrational assignment
I.1.1 Normal and local modes
I.1.1.1 Normal modes
I.1.1.2 Local modes
I.1.2 Polyads
I.1.3 Vibrational interactions
I.2 Rotational assignment
I.3 Ortho–para transitions
I.4 MARVEL algorithm
II Energy expressions referred to the ground state
II.1 Vibrational states
II.2 Simple expressions for the fundamental frequencies
III Effective Hamiltonians
III.1 A-reduced Watson-type rotational Hamiltonian
III.2 Coudert Hamiltonian with Radau’s coordinates
III.3 Tyuterev Hamiltonian with Generating Function Model
III.4 Rotational Padé Hamiltonian operator
IV Perturbation-theory free Hamiltonians
IV.1 Jensen Morse Oscillator–Rigid Bender Internal Dynamics Hamiltonian
IV.2 Vibrational Hamiltonian expanded in terms of local Morse operators
V Potential energy
V.1 Potential Energy Function (PEF) expanded as a power series
V.2 Spectroscopically determined Potential Energy Surface (PES)
V.2.1 Jensen’s PES determined by variational calculation of rotation-vibration energies withMORBID Hamiltonian
V.2.2 Effective isotope-independent Born–Oppenheimer (B–O) PES with isotope-dependentadiabatic correction
V.2.3 Isotope-dependent PES from high-quality ab-initio analytical potential representation
V.2.4 Semitheoretical PES by morphing ab-initio potential
V.2.5 Correction to the ab-initio PES expression from [2000Kai] for the determination of thebarrier height
V.2.6 Force constants
VI Dipole moment function (DMF)
VI.1 One example of a Taylor series expansion form of the DMF
VI.2 DMF expression in [97Cou]
VI.3 Analytical expression of the Dipole Moment Surface in [97Par]
VI.4 Dipole matrix elements in the DMS expansion used in [2005Tot2]
VI.5 Transition moment for the bending-rotation Coudert Hamiltonian approach
VII Intensities
VII.1 Line intensity
VII.2 Band intensity
VII.3 Temperature dependence of the absorption
VII.4 Internal partition function
VIII Line shape
VIII.1 Line profiles
VIII.1.1 Lorentz profile
VIII.1.2 Doppler profile
VIII.1.3 Voigt profile
VIII.2 Collision-broadening
VIII.2.1 Self-broadening
VIII.2.2 Foreign gas broadening
VIII.2.3 Temperature dependence of the line broadening coefficients
VIII.3 Family of H2O lines
IX Conversion tables
IX.1 Conversion table for energy-related units and selected fundamental constants
IX.2 Intensity units and conversion table
X List of symbols
References
XI Survey
XI.1. Vibrational band intensities
XI.2. Vibrational band origins
XI.3. Dipole moments
XI.4. Energy levels
XI.5. Coupling constants
XI.6. Force constants
XI.7. Harmonic frequencies
XI.8. Line positions with relative line intensities
XI.9. Line positions with line intensity unit
XI.10. Line shape related parameters
XI.11. Morphing function
XI.12. Potential
XI.13. Spectroscopic parameters
XI.14. Structure
Reference
XII Detailed survey of some tables
XII.1 Band intensity: detailed survey of Sect. XI.1.
XII.2 Band intensity: detailed survey of Sect. XI.1.
XII.3 Band origin: detailed survey of Sect. XI.2.
XII.4 Band origin: detailed survey of Sect. XI.2.
XII.5 Line positions with line intensity unit: detailed survey of Sect. XI.9.
XII.6 Line positions with line intensity unit: detailed survey of Sect. XI.9.
XII.7 Line shape related parameters: detailed survey of Sect. XI.10.
XII.8 Line shape related parameters: detailed survey of Sect. XI.10.
B Data
1 H2O (HOH) cont.
1.2 H2
17O (H17OH)
Table 1.H217O(H17OH): Rotational and distortion constants for the ground state.
References
Table 2. H217O(H17OH): Ground state rotational constants.
References
Table 3. H217O(H17OH): Molecular parameters for the ground state.
Reference
Table 4. H217O(H17OH): Molecular parameters for the (000) and the (010) states.
References
Table 5. H217O(H17OH): Molecular parameters for the (020), (100), and the (001) states.
References
Table 6. H217O(H17OH): Fermi and Coriolis coupling constants for the triad {(020), (100), (001)}.
Reference
Table 7. H217O(H17OH): Molecular constants for the vibrational states (003), (201), (102), (300), (121), (022), (220), (041), (140), and (070) of the first decade.
Reference
Table 8. H217O(H17OH): Fermi and Coriolis coupling constants for the vibrational states (003), (201), (102), (300), (121), (022), (220), (041), (140), and (070) of the first decade.
Reference
Table 9. H217O(H17OH): Band origins for 27 vibrational transitions
Reference
Table 10. H217O(H17OH): Calculated vibrational band origins for 103 vibrational transitions.
References
Table 11. H217O(H17OH): Force constants for the electronic ground state.
References
Table 12. H217O(H17OH): Fitted PES parameters.
References
Table 13. H217O(H17OH): Fit coefficients cijk of the morphing function.
References
Table 14.H217O(H17OH): Force constants of the PES CVRQD calculated at its minimum.
Reference
Table 15. H217O(H17OH): Dipole moment expansion coefficients for the (000)–(000) and the (010)–(010) bands
Reference
Table 16. H217O(H17OH): Dipole moment expansion coefficients for the (010)–(000) band.
Reference
Table 17. H217O(H17OH): Dipole moment expansion coefficients for the (100)–(000) band.
Reference
Table 18. H217O(H17OH): Dipole moment expansion coefficients for the (001)–(000) band.
Reference
Table 19. H217O(H17OH): Dipole moment expansion effective coefficients for the (020)–(000) band.
Reference
Table 20. H217O(H17OH): Dipole moment expansion effective coefficients for the (020)–(010) band.
Reference
Table 21. H217O(H17OH): Band intensity for 9 vibrational bands.
References
Table 22. H217O(H17OH): Band intensity for the (001)–(000) vibrational bands.
Reference
Table 23. H217O(H17OH): Band intensity for the (001)–(000), (100)–(000), and (020)–(000) vibrational bands.
Reference
Table 24. H217O(H17OH): Band intensity for 12 vibrational bands.
Reference
Table 25. H217O(H17OH): Band intensity for the 3ν polyad.
Reference
Table 26. H217O(H17OH): Measured frequencies within the vibrational ground state (000), in the range 0.45–177 cm–1.
References
Table 27. H217O(H17OH): Line position and intensity for the (020)–(020) transitions in the range 51–354 cm–1.
References
Table 28. H217O(H17OH): Line position and intensity for rotational transitions within the vibrational ground state (000), in the range 53–728 cm–1.
References
Table 29. H217O(H17OH): Experimental wavenumber, intensity, and shape parameters of rotational transitions within the vibrational ground state (000), in the range 598–797 cm–1.
References
Table 30. H217O(H17OH): Line position, intensity, and shape parameters for the (010)–(000) transitions in the range 1011–2224 cm–1.
References
Table 31. H217O(H17OH): Line position, intensity, and shape parameters for the (020)–(010) transitions in the range 1314–1939 cm–1.
References
Table 32. H217O(H17OH): Line shape related parameters for the (010)–(000) transitions in the range 1371–1735 cm–1.
References
Table 33. H217O(H17OH): Line position and intensity for the (100)–(010) transitions in the range 1780–2299 cm–1.
References
Table 34. H217O(H17OH): Line position and intensity for the (001)–(010) transitions in the range 1969–2335 cm–1.
References
Table 35. H217O(H17OH): Line position and intensity for the (030)–(010) transitions in the range 3405–3886 cm–1.
References
Table 36. H217O(H17OH): Line position, intensity, and shape parameters for the (020)–(000) transitions in the range 2927–3944 cm–1.
References
Table 37. H217O(H17OH): Line position, intensity, and shape parameters for the (100)–(000) transitions in the range 3223–4126 cm–1.
References
Table 38. H217O(H17OH): Line position, intensity, and shape parameters for the (001)–(000) transitions in the range 3225–4242 cm–1.
References
Table 39. H217O(H17OH): Line position and intensity for the (110)–(010) transitions in the range 3405–3886 cm–1.
References
Table 40. H217O(H17OH): Line position, intensity, and shape parameters for the (011)–(010) transitions in the range 3591–3857 cm–1.
References
Table 41. H217O(H17OH): Line position, intensity, and shape parameters for the (001)–(000) transitions in the range 4206–4348 cm–1.
Reference
Table 42. H217O(H17OH): Line position, intensity, and shape parameters for the (030)–(000) transitions in the range 4525–5511 cm–1.
References
Table 43. H217O(H17OH): Line position, intensity, and shape parameters for the (011)–(000) transitions in the range 4778–5953 cm–1.
Reference
Table 44. H217O(H17OH): Line position, intensity, and shape parameters for the (011)–(000) transitions in the range 4934–5813 cm–1.
References
Table 45. H217O(H17OH): Line position, intensity, and shape parameters for the (110)–(000) transitions in the range 4940–5664 cm–1.
References
Table 46. H217O(H17OH): Line position, intensity, and shape parameters for the (021)–(010) transitions in the range 5101–5371 cm–1.
Reference
Table 47. H217O(H17OH): Line position and intensity for the (040)–(000) transitions in the range 5973–6599 cm–1.
References
1.3 H218O(H18OH)
Table 48. H218O(H18OH): Rotational and distortion constants.
References
Table 49. H218O(H18OH): Ground state rotational constants.
References
Table 50. H218O(H18OH): Molecular parameters for the ground state.
Reference
Table 51. H218O(H18OH): Molecular constants for the ground state.
Reference
Table 52. H218O(H18OH): Effective and equilibrium ground state rotational constants.
References
Table 53. H218O(H18OH): Molecular parameters for the (000) and the (010) states.
References
Table 54. H218O(H18OH): Fitted parameters of the effective Hamiltonian of the (000) and the (010) vibrational states.
Reference
Table 55. H218O(H18OH): Molecular constants for the (000) and the (010) states.
References
Table 56. H218O(H18OH): Molecular parameters for the (020), (100), and the (001) states.
References
Table 57. H218O(H18OH): Fermi and Coriolis coupling constants for the triad {(020), (100) (001)}.
Reference
Table 58. H218O(H18OH): Molecular parameters for the (030), (110), and the (011) states.
Reference
Table 59. H218O(H18OH): Fermi and Coriolis coupling constants for the triad {(030), (110) (011)}.
Reference
Table 60. H218O(H18OH): Molecular parameters for the (021), (101), (120), (200), (002), and the (040) states.
References
Table 61. H218O(H18OH): Coriolis coupling constants for the first hexad {(021), (101), (120), (200), (002), (040)}.
References
Table 62. H218O(H18OH): Fermi coupling constants for the first hexad {(021), (101), (120), (200), (002), (040)}.
References
Table 63. H218O(H18OH): Calculated vibrational band origins for 103 vibrational transitions.
References
Table 64. H218O(H18OH): Band origins for 39 vibrational transitions
Reference
Table 65. H218O(H18OH): Force constants of the PES CVRQD calculated at its minimum.
Reference
Table 66. H218O(H18OH): Force constants for the electronic ground state.
References
Table 67. H218O(H18OH): Fitted PES parameters.
References
Table 68. H218O(H18OH): Fit coefficients cijk of the morphing function.
References
Table 69. H218O(H18OH): Dipole moment expansion coefficients for the (000)–(000) transitions.
Reference
Table 70. H218O(H18OH): Dipole moment expansion coefficients for the (010)–(000) band.
Reference
Table 71. H218O(H18OH): Dipole moment expansion coefficients for the (100)–(000) band.
Reference
Table 72. H2 18O (H18OH): Dipole moment expansion coefficients for the (001)–(000) band.
Reference
Table 73. H218O(H18OH): Dipole moment expansion effective coefficients for the (020)–(000) band.
Reference
Table 74. H218O(H18OH): Dipole moment expansion effective coefficients for the (020)–(010) band.
Reference
Table 75. H218O(H18OH): Band intensity for the 3ν polyad.
Reference
Table 76. H218O(H18OH): Band intensity for 16 vibrational bands
References
Table 77.H218O(H18OH): Band intensity for the (001)–(000) vibrational bands.
Reference
Table 78. H218O(H18OH): Band intensity for 15 vibrational bands.
Reference
Table 79. H218O(H18OH): Band intensity for the (110)–(000), (030)–(000), and (011)–(000) vibrational bands.
Reference
Table 80. H218O(H18OH): Band intensity for the (101)–(000), (021)–(000), (200)–(000), (002)–(000), (120)–(000), and (040)–(000) vibrational bands.
References
Table 81. H218O(H18OH): Band intensity for the (131)–(000), (211)–(000), (013)–(000), (230)–(000), (310)–(000), and the (112)–(000) vibrational transitions of the second decade.
Reference
Table 82. H218O(H18OH): Band intensity for the (011)–(000) and the (110)–(000) vibrational transitions.
Reference
Table 83. H218O(H18OH): Measured frequencies within the vibrational ground state (000), in the range 0.18–208 cm–1.
References
Table 84. H218O(H18OH): Line position and intensity for rotational transitions within the vibrational ground state (000), in the range 53–725 cm–1.
Reference
Table 85. H218O(H18OH): Line position and intensity for the (100)–(100) transitions in the range 53–340 cm–1.
References
Table 86. H218O(H18OH): Line position and intensity for the (001)–(001) transitions in the range 69–332 cm–1.
Reference
Table 87. H218O(H18OH): Experimental wavenumber, and intensity for the (010)–(010) transitions in the range 399–609 cm–1.
Reference
Table 88. H218O(H18OH): Experimental wavenumber, and intensity for the (000)–(000) transitions in the range 414–806 cm–1.
Reference
Table 89. H218O(H18OH): Calculated wavenumber and intensity of rotational transitions within the vibrational ground state (010), in the range 502–674 cm–1.
Reference
Table 90. H218O(H18OH): Experimental wavenumber, intensity, and shape parameters of rotational transitions within the vibrational ground state (000), in the range 595–943 cm–1.
References
Table 91. H218O(H18OH): Experimental wavenumber, intensity, and line shape parameter for the (010)–(000) transitions in the range 1005–2310 cm–1.
References
Table 92. H218O(H18OH): Experimental wavenumber, intensity, and line shape parameter of rotational transitions within the vibrational ground state (000), in the range 1009–1193 cm–1.
References
Table 93. H218O(H18OH): Line position, intensity, and shape parameters for the (010)–(000) transitions in the range 1009–2219 cm–1.
References
Table 94. H218O(H18OH): Experimental wavenumber, and intensity for the (010)–(000) transitions in the range 1082–2310 cm–1.
References
Table 95. H218O(H18OH): Experimental wavenumber, and intensity of rotational transitions within the vibrational ground state (000), in the range 1090–1193 cm–1.
References
Table 96. H218O(H18OH): Experimental wavenumber, and intensity for the (020)–(010) transitions in the range 1104–2091 cm–1.
References
Table 97. H218O(H18OH): Line position, intensity, and shape parameters for the (020)–(010) transitions in the range 1284–1934 cm–1.
References
Table 98. H218O(H18OH): Line position and intensity for the (030)–(020) transitions in the range 1290–1856 cm–1.
References
Table 99. H218O(H18OH): Line shape related parameters for the (010)–(000) transitions in the range 1334–1740 cm–1.
References
Table 100. H218O(H18OH): Experimental wavenumber, and intensity for the (100)–(010) transitions in the range 1807–2297 cm–1.
References
Table 101. H218O(H18OH): Experimental wavenumber, intensity, and line shape parameter for the (001)–(010) transitions in the range 1940–2331 cm–1.
References
Table 102. H218O(H18OH): Experimental wavenumber, and intensity for the (001)–(010) transitions in the range 1950–2474 cm–1.
References
Table 103. H218O(H18OH): Experimental wavenumber, and intensity for the (001)–(000) transitions in the range 2933–4357 cm–1.
References
Table 104. H218O(H18OH): Experimental wavenumber, and intensity for the (020)–(000) transitions in the range 2671–4236 cm–1.
References
Table 105. H218O(H18OH): Experimental wavenumber, and intensity for the (030)–(010) transitions in the range 2870–3895 cm–1.
References
Table 106. H218O(H18OH): Line position, intensity, and shape parameters for the (020)–(000) transitions in the range 2892–3879 cm–1.
References
Table 107. H218O(H18OH): Experimental wavenumber, and intensity for the (100)–(000) transitions in the range 2931–4402 cm–1.
References
Table 108. H218O(H18OH): Line position, intensity, and shape parameters for the (100)–(000) transitions in the range 3117–4152 cm–1.
References
Table 109. H218O(H18OH): Line position, intensity, and shape parameters for the (001)–(000) transitions in the range 3160–4290 cm–1.
References
Table 110. H218O(H18OH): Experimental wavenumber, and intensity for the (110)–(010) transitions in the range 3457–4056 cm–1.
References
Table 111. H218O(H18OH): Experimental wavenumber, and intensity for the (011)–(010) transitions inthe range 3351–4099 cm–1.
References
Table 112. H218O(H18OH): Line position, intensity, and shape parameters for the (001)–(000) transitions in the range 4206–4348 cm–1.
Reference
Table 113. H218O(H18OH): Experimental and calculated wavenumber, and intensity for the (030)–(000) transitions in the range 4433–5597 cm–1.
References
Table 114. H218O(H18OH): Experimental and calculated wavenumber, and intensity for the (110)–(000) transitions in the range 4735–5845 cm–1.
References
Table 115. H218O(H18OH): Experimental and calculated wavenumber, and intensity for the (011)–(000) transitions in the range 4769–6086 cm–1.
References
Table 116. H218O(H18OH): Line position, and intensity for the (021)–(010) transitions in the range 4897–5918 cm–1.
Reference
Table 117. H218O(H18OH): Experimental wavenumber, and intensity for the (120)–(010) transitions in the range 4956–5509 cm–1.
References
Table 118. H218O(H18OH): Line position, intensity, and shape parameters for the (021)–(010) transitions in the range 5083–5420 cm–1.
Reference
Table 119. H218O(H18OH): Line position and intensity for the (021)–(010) transitions in the range 5915–6087 cm–1.
References
Table 120. H218O(H18OH): Line position and intensity for the (040)–(000) transitions in the range 5924–6999 cm–1.
References
