Non-linear Triatomic Molecules: Part 1α

Front Matter....Pages I-VIII
Introduction....Pages 1-39
Survey....Pages 40-60
Table 1. H 2 16 O (H 16 OH): Calculated spectroscopic constants....Pages 61-63
Table 2. H 2 16 O (H 16 OH): Vibrational band origins....Pages 64-69
Table 3. H 2 16 O (H 16 OH): Vibrational band origins....Pages 70-75
Table 4. H 2 16 O (H 16 OH): Calculated equilibrium geometries, rotational constants, and harmonic frequencies....Pages 76-77
Table 5. H 2 16 O (H 16 OH): Equilibrium geometries, rotational constants, and harmonic frequencies....Pages 78-78
Table 6. H 2 16 O (H 16 OH): Quadratic, cubic, and quartic force constants....Pages 79-80
Table 7. H 2 16 O (H 16 OH): Molecular parameters from analyses up to the second triad....Pages 81-82
Table 8. H 2 16 O (H 16 OH): Molecular parameters for the (010) state....Pages 83-84
Table 9. H 2 16 O (H 16 OH): Effective and equilibrium ground state rotational constants....Pages 85-86
Table 10. H 2 16 O (H 16 OH): Rotational constants for the (010) and the (000) vibrational states....Pages 87-88
Table 11. H 2 16 O (H 16 OH): Hamiltonian parameters from a fit to 72 vibrational energies....Pages 89-89
Table 12. H 2 16 O (H 16 OH): Fitted parameters of the effective Hamiltonian of the second triad of interacting (030), (110), and (011) vibrational states....Pages 90-92
Table 13. H 2 16 O (H 16 OH): Rotational constants for the vibrational state (000)....Pages 93-93
Table 14. H 2 16 O (H 16 OH): Calculated internal partition function and moments in the 100 K –6000 K temperature domain....Pages 94-95
Table 15. H 2 16 O (H 16 OH): Molecular constants for the Coudert Bending-Rotation Hamiltonian....Pages 96-97
Table 16. H 2 16 O (H 16 OH): Fitted parameters of the Tyuterev effective Hamiltonian of the first triad of interacting (020), (100), and (001) vibrational states....Pages 98-99
Table 17. H 2 16 O (H 16 OH): Fitted parameters of the Tyuterev rotational Hamiltonian of the ground state....Pages 100-101
Table 18. H 2 16 O (H 16 OH): Molecular parameters for the (000) and the (010) states....Pages 102-102
Table 19. H 2 16 O (H 16 OH): Rotational parameters for the (031), (130), and (050) vibrational states....Pages 103-103
Table 20. H 2 16 O (H 16 OH): Rotational parameters for the (111), (210), and (012) vibrational states....Pages 104-104
Table 21. H 2 16 O (H 16 OH): Molecular constants for the ground state....Pages 105-106
Table 22. H 2 16 O (H 16 OH): Molecular constants for the ground state....Pages 107-107
Table 23. H 2 16 O (H 16 OH): Parameters of the effective Padé Hamiltonian operator in the ground state....Pages 108-109
Table 24. H 2 16 O (H 16 OH): Ground state rotational constants....Pages 110-110
Table 25. H 2 16 O (H 16 OH): Rotational and distortion constants of the (010) state....Pages 111-111
Table 26. H 2 16 O (H 16 OH): Harmonic frequencies and anharmonicity constants....Pages 112-112
Table 27. H 2 16 O (H 16 OH): Rotational constants of the (000) and the (010) vibrational states....Pages 113-114
Table 28. H 2 16 O (H 16 OH): Rotational and distortion constants....Pages 115-115
Table 29. H 2 16 O (H 16 OH): Fit coefficients c ijk of the morphing function....Pages 116-117
Table 30. H 2 16 O (H 16 OH): Barrier to linearity....Pages 118-118
Table 31. H 2 16 O (H 16 OH): Improved ab initio Potential Energy Surface (PES) from morphing procedure using highly excited energy levels....Pages 119-119
Table 32. H 2 16 O (H 16 OH): Highly excited vibrational band origins....Pages 120-120
Table 33. H 2 16 O (H 16 OH): Direct measurement of the dissociation energy....Pages 121-121
Table 34. H 2 16 O (H 16 OH): Spectroscopically determined Potential Energy Surface (PES)....Pages 122-123
Table 35. H 2 16 O (H 16 OH): Fit coefficients c ijk of the morphing function....Pages 124-124
Table 36. H 2 16 O (H 16 OH): Fitted energy levels by vibrational band, and band origins....Pages 125-127
Table 37. H 2 16 O (H 16 OH): Fitted energy levels by rotational band....Pages 128-128
Table 38. H 2 16 O (H 16 OH): Equilibrium geometries, harmonic and fundamental frequencies using various potentials....Pages 129-129
Table 39. H 2 16 O (H 16 OH): Fitted Potential Energy Surface (PES) parameters....Pages 130-131
Table 40. H 2 16 O (H 16 OH): Fitted Potential Energy Surface (PES) parameters....Pages 132-134
Table 41. H 2 16 O (H 16 OH): Potential Energy Surface (PES) for various Coupled Cluster/Many-Body Perturbation Theory (CC/MBPT) models....Pages 135-136
Table 42. H 2 16 O (H 16 OH): Normal coordinate force field parameters....Pages 137-137
Table 43. H 2 16 O (H 16 OH): Quartic Potential Energy Function (PEF) in internal coordinates....Pages 138-138
Table 44. H 2 16 O (H 16 OH): Quartic Potential Energy Function (PEF) with expansion parameters Δ R / R used instead of Δ R ....Pages 139-139
Table 45. H 2 16 O (H 16 OH): Force constants of the Potential Energy Function (PEF) CVRQD calculated at its minimum (CVRQD: composite surface including core, valence, relativistic, quantum electrodynamics, and diagonal Born-Oppenheimer (adiabatic) correction surfaces)....Pages 140-140
Table 46. H 2 16 O (H 16 OH): Force constants provided by the fit using the Hamiltonian of Table 11....Pages 141-142
Table 47. H 2 16 O (H 16 OH): Force constants for the electronic ground state....Pages 143-145
Table 48. H 2 16 O (H 16 OH): Force constants for the electronic ground state....Pages 146-146
Table 49. H 2 16 O (H 16 OH): Normal coordinate force constants derived from the CCSDT − 1 Potential Energy Surface (PES) (CCSD(T): Coupled Cluster with Single and Double and partial Triple excitations)....Pages 147-148
Table 50. H 2 16 O (H 16 OH): Spectroscopic constants derived from the CCSDT − 1 Potential Energy Surface (PES) (CCSD(T): Coupled Cluster with Single and Double and partial Triple excitations)....Pages 149-150
Table 51. H 2 16 O (H 16 OH): Ab initio force constants from the bending potential....Pages 151-151
Table 52. H 2 16 O (H 16 OH): Ab initio dipole moment....Pages 152-152
Table 53. H 2 16 O (H 16 OH): Vibrationally averaged dipole moments....Pages 153-153
Table 54. H 2 16 O (H 16 OH): Dipole moment expansion coefficients for the (011)–(000), (110)–(000), and the (030)–(000) bands....Pages 154-154
Table 55. H 2 16 O (H 16 OH): Dipole moment expansion coefficients for the (011)–(010), (110)–(010), and (030)–(010) bands....Pages 155-155
Table 56. H 2 16 O (H 16 OH): Dipole moment expansion coefficients for the (021)–(010), (120)–(010) bands....Pages 156-156
Table 57. H 2 16 O (H 16 OH): High vibrational state dipole moment....Pages 157-157
Table 58. H 2 16 O (H 16 OH): Dipole moment expansion coefficients for the (010)–(000) band....Pages 158-158
Table 59. H 2 16 O (H 16 OH): Dipole moment expansion coefficients for the (000)–(000) and the (010)–(010) bands....Pages 159-159
Table 60. H 2 16 O (H 16 OH): Dipole moment expansion parametersfor the ν 2 band....Pages 160-160
Table 61. H 2 16 O (H 16 OH): Dipole moment expansion coefficients for the (100)–(000) band....Pages 161-161
Table 62. H 2 16 O (H 16 OH): Dipole moment expansion coefficients for the (100)–(010), (001)–(010), (001)–(000) bands....Pages 162-162
Table 63. H 2 16 O (H 16 OH): Dipole moment expansion coefficients for the (020)–(010), (020)–(000) bands....Pages 163-163
Table 64. H 2 16 O (H 16 OH): Rotation-free dipole moment of the (010) level....Pages 164-164
Table 65. H 2 16 O (H 16 OH): Temperature dependence of the experimental absorption coefficient in the atmospheric window at 239 GHz....Pages 165-165
Table 66. H 2 16 O (H 16 OH): Band intensity for 19 vibrational bands....Pages 166-167
Table 67. H 2 16 O (H 16 OH): Band intensity for 8 vibrational bands....Pages 168-168
Table 68. H 2 16 O (H 16 OH): Band intensity for ν 1 , ν 2 , and ν 3 vibrational transitions....Pages 169-169
Table 69. H 2 16 O (H 16 OH): Band intensity for the (010)–(000), (020)–(000), (100)–(000), (001)–(000), (030)–(000), (110)–(000), and the (011)–(000) vibrational transitions....Pages 170-170
Table 70. H 2 16 O (H 16 OH): Calculated relative dipole oscillator intensities for 7 vibrational transitions....Pages 171-171
Table 71. H 2 16 O (H 16 OH): Line width comparison between bands involving the ν 2 vibrational quantum number....Pages 172-172
Table 72. H 2 16 O (H 16 OH): Band intensity for 15 vibrational bands....Pages 173-173
Table 73. H 2 16 O (H 16 OH): Band intensity for ν 1 , ν 3 , and 2 ν 2 vibrational transitions....Pages 174-174
Table 74. H 2 16 O (H 16 OH): Rotational transition frequencies within the vibrational state (010) in the range 0–165 cm −1 ....Pages 175-178
Table 75. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions within the vibrational state (010), in the range 0–100 cm −1 ....Pages 179-181
Table 76. H 2 16 O (H 16 OH): Calculated wavenumbers, frequencies, line intensities, and lower energy level of rotational transitions within the vibrational state (000), in the range 0.7–828 cm −1 ....Pages 182-193
Table 77. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions within the vibrational state (000), in the range 0–100 cm −1 ....Pages 194-198
Table 78. H 2 16 O (H 16 OH): Wavenumbers and intensities of rotational transitions within the vibrational state (000), in the range 6.1–1042 cm −1 ....Pages 199-201
Table 79. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (000)–(000) in the range 373–934 cm −1 ....Pages 202-211
Table 80. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (010)–(010) in the range 375–934 cm −1 ....Pages 212-220
Table 81. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (020)–(020) in the range 375–934 cm −1 ....Pages 221-229
Table 82. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (030)–(030) in the range 376–915 cm −1 ....Pages 230-235
Table 83. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (001)–(001) in the range 379–920 cm −1 ....Pages 236-242
Table 84. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (100)–(100) in the range 382–922 cm −1 ....Pages 243-249
Table 85. H 2 16 O (H 16 OH): Wavenumbers and intensities of rotational transitions within the vibrational state (001), in the range 385–759 cm −1 ....Pages 250-252
Table 86. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (011)–(011) in the range 385–920 cm −1 ....Pages 253-257
Table 87. H 2 16 O (H 16 OH): Wavenumbers and intensities of rotational transitions within the vibrational state (100), in the range 390–764 cm −1 ....Pages 258-260
Table 88. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (110)–(110) in the range 393–894 cm −1 ....Pages 261-265
Table 89. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (120)–(120) in the range 397–705 cm −1 ....Pages 266-267
Table 90. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (101)–(101) in the range 398–585 cm −1 ....Pages 268-268
Table 91. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (040)–(040) in the range 400–917 cm −1 ....Pages 269-271
Table 92. H 2 16 O (H 16 OH): Wavenumbers and intensities of rotational transitions within the vibrational state (020), in the range 402–784 cm −1 ....Pages 272-273
Table 93. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (050)–(050) in the range 406–853 cm −1 ....Pages 274-274
Table 94. H 2 16 O (H 16 OH): Wavenumbers and intensities of rotational transitions within the vibrational state (000), in the range 407–921 cm −1 ....Pages 275-281
Table 95. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (021)–(021) in the range 409–749 cm −1 ....Pages 282-283
Table 96. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (031)–(031) in the range 412–754 cm −1 ....Pages 284-284
Table 97. H 2 16 O (H 16 OH): Line parameters for rovibrational transitions (020)–(020) in the range 415–1113 cm −1 ....Pages 285-286
Table 98. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (060)–(060) in the range 420–607 cm −1 ....Pages 287-287
Table 99. H 2 16 O (H 16 OH): Pure rotational and rotational difference band lines involving K a = 10 levels heavily mixed for the (020) and (100) vibrational states in the range 427–711 cm −1 ....Pages 288-289
Table 100. H 2 16 O (H 16 OH): Rotational difference band lines involving isolated interactions, in the range 428–717 cm −1 ....Pages 290-290
Table 101. H 2 16 O (H 16 OH): Wavenumbers and intensities of rotational transitions within the vibrational state (010), in the range 435–910 cm −1 ....Pages 291-294
Table 102. H 2 16 O (H 16 OH): Wavenumbers and intensities of rotational transitions within the vibrational levels (001), (020), and (100) in the range 449–874 cm −1 ....Pages 295-295
Table 103. H 2 16 O (H 16 OH): Wavenumbers and intensities of rotational transitions within the vibrational level (000), in the range 449–874 cm −1 ....Pages 296-296
Table 104. H 2 16 O (H 16 OH): Wavenumbers and intensities of rotational transitions within the vibrational level (010), in the range 496–865 cm −1 ....Pages 297-298
Table 105. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (200)–(200) in the range 502–547 cm −1 ....Pages 299-299
Table 106. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (111)–(111) in the range 506–648 cm −1 ....Pages 300-300
Table 107. H 2 16 O (H 16 OH): Line position and intensity for one rotational transitions (002)–(002) at 539 cm −1 ....Pages 301-301
Table 108. H 2 16 O (H 16 OH): Line position and intensity for the rotational transitions (000)–(000) in the range 539–1810 cm −1 ....Pages 302-317
Table 109. H 2 16 O (H 16 OH): Line position and intensity for the rotational transitions (010)–(010) in the range 565–1962 cm −1 ....Pages 318-330
Table 110. H 2 16 O (H 16 OH): Line position and intensity for the rotational transitions (100)–(100) in the range 566–1472 cm −1 ....Pages 331-335
Table 111. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (001)–(001) in the range 570–1447 cm −1 ....Pages 336-341
Table 112. H 2 16 O (H 16 OH): Line position and intensity for the rotational transitions (020)–(020) in the range 572–1910 cm −1 ....Pages 342-349
Table 113. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (011)–(011) in the range 580–1835 cm −1 ....Pages 350-352
Table 114. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (030)–(030) in the range 581–1827 cm −1 ....Pages 353-356
Table 115. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (110)–(110) in the range 590–1277 cm −1 ....Pages 357-359
Table 116. H 2 16 O (H 16 OH): Experimental wavenumbers and intensities of rotational transitions within the vibrational state (010), in the range 590–851 cm −1 ....Pages 360-361
Table 117. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (040)–(040) in the range 598–1363 cm −1 ....Pages 362-363
Table 118. H 2 16 O (H 16 OH): Wavenumbers, intensities, and self-broadening coefficients of rotational transitions within the vibrational state (000), in the range 600–639 cm −1 ....Pages 364-364
Table 119. H 2 16 O (H 16 OH): Line parameters for rotational transitions within the vibrational state (000), in the range 610–1111 cm −1 ....Pages 365-365
Table 120. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (021)–(021) in the range 613–1189 cm −1 ....Pages 366-366
Table 121. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (101)–(101) in the range 681–926 cm −1 ....Pages 367-367
Table 122. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (100)–(100) in the range 722–995 cm −1 ....Pages 368-372
Table 123. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (000)–(000) in the range 723–1011 cm −1 ....Pages 373-381
Table 124. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (010)–(010) in the range 722–1011 cm −1 ....Pages 382-389
Table 125. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (000)–(000) in the range 723–1011 cm −1 ....Pages 390-398
Table 126. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (011)–(011) in the range 724–1005 cm −1 ....Pages 399-401
Table 127. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (001)–(001) in the range 725–1008 cm −1 ....Pages 402-406
Table 128. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (020)–(020) in the range 726–1007 cm −1 ....Pages 407-412
Table 129. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (021)–(021) in the range 726–992 cm −1 ....Pages 413-414
Table 130. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (030)–(030) in the range 727–1007 cm −1 ....Pages 415-417
Table 131. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (110)–(110) in the range 727–997 cm −1 ....Pages 418-419
Table 132. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (030)–(020) in the range 734–1003 cm −1 ....Pages 420-421
Table 133. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (031)–(031) in the range 742–979 cm −1 ....Pages 422-422
Table 134. H 2 16 O (H 16 OH): Line position and intensity for rovibrational transitions belonging to the (040)–(030) vibrational band, in the range 598–1363 cm −1 ....Pages 423-428
Table 135. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (040)–(040) in the range 747–1007 cm −1 ....Pages 429-429
Table 136. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (120)–(120) in the range 750–901 cm −1 ....Pages 430-430
Table 137. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (060)–(060) in the range 757–934 cm −1 ....Pages 431-431
Table 138. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (040)–(030) in the range 757–993 cm −1 ....Pages 432-432
Table 139. H 2 16 O (H 16 OH): Line position and intensity for rovibrational transitions belonging to the (030)–(020) vibrational band, in the range 757–1981 cm −1 ....Pages 433-440
Table 140. H 2 16 O (H 16 OH): Line position and intensity for rovibrational transitions (100)–(010) in the range 763–1006 cm −1 ....Pages 441-441
Table 141. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (111)–(111) in the range 769–875 cm −1 ....Pages 442-442
Table 142. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (002)–(002) in the range 779–971 cm −1 ....Pages 443-443
Table 143. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (200)–(200) in the range 780–873 cm −1 ....Pages 444-444
Table 144. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (101)–(101) in the range 784–974 cm −1 ....Pages 445-445
Table 145. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (041)–(041) in the range 785–990 cm −1 ....Pages 446-446
Table 146. H 2 16 O (H 16 OH): Line position and intensity for rovibrational transitions belonging to the (020)–(010) vibrational band, in the range 786–1992 cm −1 ....Pages 447-454
Table 147. H 2 16 O (H 16 OH): Line position and intensity for rovibrational transitions (110)–(100) in the range 802–1005 cm −1 ....Pages 455-455
Table 148. H 2 16 O (H 16 OH): Line parameters for rotational transitions within the (000) vibrational level, in the range 802–1043 cm −1 ....Pages 456-457
Table 149. H 2 16 O (H 16 OH): Wavenumbers and intensities for rotational transitions within the vibrational level (000), in the range 802–1088 cm −1 ....Pages 458-459
Table 150. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (050)–(050) in the range 808–974 cm −1 ....Pages 460-460
Table 151. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (012)–(012) in the range 742–979 cm −1 ....Pages 461-461
Table 152. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (051)–(051) in the range 830–996 cm −1 ....Pages 462-462
Table 153. H 2 16 O (H 16 OH): Line position and intensity for rovibrational transitions (011)–(001) in the range 844–1002 cm −1 ....Pages 463-463
Table 154. H 2 16 O (H 16 OH): Line position and intensity for the rotational transitions (050)–(050) in the range 853–1073 cm −1 ....Pages 464-464
Table 155. H 2 16 O (H 16 OH): Collisional half-widths of rovibrational transitions belonging the (010)–(000) band....Pages 465-469
Table 156. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (002)–(002) in the range 863–1880 cm −1 ....Pages 470-470
Table 157. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions (031)–(031) in the range 886–1012 cm −1 ....Pages 471-471
Table 158. H 2 16 O (H 16 OH): Wavenumbers and intensities for rovibrational transitions belonging to the (010)–(000) vibrational band, in the range 896–1251 cm −1 ....Pages 472-473
Table 159. H 2 16 O (H 16 OH): Line parameters for rovibrational transitions belonging to the (010)–(000) vibrational band, in the range 896–1150 cm −1 ....Pages 474-475
Table 160. H 2 16 O (H 16 OH): Wavenumbers and intensities for rovibrational transitions belonging to the (010)–(000) vibrational band, in the range 998–2583 cm −1 ....Pages 476-495
Table 161. H 2 16 O (H 16 OH): Wavenumbers, intensities, and self-broadening coefficients of rotational transitions within the vibrational state (000), in the range 922–1064 cm −1 ....Pages 496-496
Table 162. H 2 16 O (H 16 OH): Line position and intensity for rotational transitions within the (010) vibrational state in the range 934–2111 cm −1 ....Pages 497-499