Non-linear Triatomic Molecules: Part 1γ

Description

With the development of modern instruments and theories, a considerable amount of spectroscopic informationis being permanently collected on molecules. The infrared, in particular, is seeing extraordinary activities. Using Fourier transform interferometers and infrared lasers, accurate data are measured often with extreme sensitivity. These data are also analyzed and precise molecular parameters determined. Volume II/20, “Molecular Constants Mostly from Infrared Spectroscopy”, is a recent Landolt-Börnstein publication series bringing together these results. It is made up of several volumes (A, B, C, D) with comprehensive compilation of critically evaluated molecular constants of diatomic (A), linear triatomic (B); nonlinear triatomic (C), and other polyatomic (D) molecules. Subvolume II/20C1 is devoted to H2O. 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