Non-linear Triatomic Molecules: Part 1β

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. 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 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 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 with MORBID Hamiltonian V.2.2 Effective isotope-independent Born-Oppenheimer (B-O) PES with isotope-dependent adiabatic 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 the barrier 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. Band intensities XI.2. Band origins XI.3. Barrier to linearity XI.4. Difference bands XI.5. Dipole moments XI.6. Dissociation energy XI.7. Energy levels XI.8. Force constants XI.9. Hamiltonian parameters XI.10. Harmonic frequencies XI.11. Line positions with relative intensities XI.12. Line positions with line intensity unit XI.13. Line shape related parameters XI.14. Morphing function XI.15. Partition function XI.16. Potential XI.17. Spectroscopic parameters XI.18. Structure XI.19. Temperature-dependent absorption coefficient XI Detailed survey of some tables B Data 1 H2O (HOH) cont. 1.1 H216O (H16OH) cont. Table 163. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the(020)–(010) vibrational band, in the range 943–2482 cm−1. References Table 164. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the(040)–(030) vibrational band, in the range 949–2427 cm−1. Reference Table 165. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the (030)–(020) vibrational band, in the range 968–2488 cm−1. Reference Table 166. H216O(H16OH): Line parameters for rovibrational transitions belonging to the (010)–(000)vibrational band, in the range 973–2041 cm−1. Reference Table 167. H216O(H16OH): Wavenumbers and intensities for rovibrational transitions belonging to the (010)–(000) vibrational band, in the range 977–2500 cm−1. Reference Table 168. H216O(H16OH): Line position and intensity for the rovibrational transitions (020)–(010) in therange 995–2154 cm−1. References Table 169. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the (011)–(001) vibrational band, in the range 1008–1991 cm−1. Reference Table 170. H216O(H16OH): Wavenumbers, intensities, and self-broadening coefficients of rovibrationaltransitions belonging to the (010)–(000) vibrational band, in the range1014–1063 cm−1. Reference Table 171. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the (100)–(010) vibrational band, in the range 1031–1899 cm−1. References Table 172. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the (110)–(100) vibrational band, in the range 1040–1986 cm−1. Reference Table 173. H216O(H16OH): Line parameters for rovibrational transitions belonging to the (030)–(020) vibrational band, in the range 1042–2242 cm−1. Reference Table 174. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the (001)–(010) vibrational band, in the range 1051–1942 cm−1. Reference Table 175. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the (100)–(010) vibrational band, in the range 1086–2499 cm−1. Reference Table 176. H216O(H16OH): Collisional half-widths of rovibrational transitions belonging to the (040)–(030) band. Reference Table 177. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the (110)–(100) vibrational band, in the range 1104–2376 cm−1. Reference Table 178. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the (001)–(010) vibrational band, in the range 1104–2499 cm−1. Reference Table 179. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the (011)–(001) vibrational band, in the range 1116–2328 cm−1. Reference Table 180. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the (040)–(030) vibrational band, in the range 1126–1647 cm−1. Reference Table 181. H216O(H16OH): Collisional half-widths of rovibrational transitions belonging to the (020)–(010) band. Reference Table 182. H216O(H16OH): Collisional half-widths of rovibrational transitions belonging to the (011)–(001), (110)–(100), (100)–(010), (021)–(011) bands. Reference Table 183. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the (020)–(000) vibrational band, in the range 1194–1664 cm−1. Reference Table 184. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the (011)–(020) vibrational band, in the range 1212–1992 cm−1. Reference Table 185. H216O(H16OH): Collisional half-widths of rovibrational transitions belonging to the (030)–(020) band. Reference Table 186. H216O(H16OH): Line position and intensity for the rovibrational transitions (100)–(010) in therange 1247–2423 cm−1. References Table 187. H216O(H16OH): Wavenumbers and intensities for rovibrational transitions belonging to the (010)–(000) vibrational band, in the range 1258–1749 cm−1. Reference Table 188. H216O(H16OH): Self- and Nitrogen−broadening coefficients for rovibrational transitionsbelonging to the (010)–(000) vibrational band, in the range 1598–1516 cm−1. References Table 189. H216O(H16OH): Line parameters for rovibrational transitions belonging to the (010)–(000) vibrational band, in the range 1500–1524 cm−1. References Table 190. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the (011)–(020) vibrational band, in the range 1845–2491 cm−1. Reference Table 191. H216O(H16OH): Observed line position and intensity for rovibrational transitions belonging tothe (100)–(010) vibrational band, in the range 1871–2394 cm−1. Reference Table 192. H216O(H16OH): Line position and intensity for the rovibrational transitions (001)–(010) in therange 1876–2572 cm−1. References Table 193. H216O( H16OH): Line position and intensity for rovibrational transitions belonging to the (110)–(100) vibrational band, in the range 2004–2453 cm−1. Reference Table 194. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the (030)–(020) vibrational band, in the range 2004–2756 cm−1. Reference Table 195. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the (011)–(020) vibrational band, in the range 2004–4078 cm−1. Reference Table 196. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the (011)–(001) vibrational band, in the range 2010–2424 cm−1. Reference Table 197. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the (100)–(010) vibrational band, in the range 2014–2564 cm−1. Reference Table 198. H216O(H16OH): Line parameters for rovibrational transitions belonging to the (100)–(000) vibrational band, in the range 2014–4717 cm−1. Reference Table 199. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the (001)–(010) vibrational band, in the range 2017–4091 cm−1. Reference Table 200. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the (040)–(030) vibrational band, in the range 2026–2440 cm−1. Reference Table 201. H216O(H16OH): Measured intensities versus temperature for two doublets of the (010)–(000) band respectively located at 2136 and 2115 cm−1. References Table 202. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the (011)–(010) vibrational band, in the range 2405–4715 cm−1. Reference Table 203. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the (110)–(010) vibrational band, in the range 2477–4730 cm−1. Reference Table 204. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the (100)–(000) vibrational band, in the range 2499–3195 cm−1. Reference Table 205. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the (001)–(000) vibrational band, in the range 2501–3195 cm−1. Reference Table 206. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the(021)–(020) vibrational band, in the range 2503–4742 cm−1. Reference Table 207. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the(020)–(000) vibrational band, in the range 2534–4574 cm−1. Reference Table 208. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the(030)–(010) vibrational band, in the range 2553–4375 cm−1. Reference Table 209. H216O(H16OH): Line position and intensity for the rovibrational transitions (020)–(000) in therange 2622–4261 cm−1. References Table 210. H216O(H16OH): Line parameters for rovibrational transitions belonging to the (020)–(000)vibrational band, in the range 2661–4234 cm−1. Reference Table 211. H216O(H16OH): Line parameters for rovibrational transitions belonging to the (011)–(010)vibrational band, in the range 2679–4245 cm−1. Reference Table 212. H216O(H16OH): Line parameters for rovibrational transitions belonging to the (001)–(000)vibrational band, in the range 2731–4193 cm−1. Reference Table 213. H216O(H16OH): Line parameters for rovibrational transitions belonging to the (030)–(010)vibrational band, in the range 2746–3195 cm−1. Reference Table 214. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the(030)–(000) vibrational band, in the range 2756–4274 cm−1. Reference Table 215. H216O(H16OH): Line parameters for rovibrational transitions belonging to the (110)–(010)vibrational band, in the range 2789–4216 cm−1. Reference Table 216. H216O(H16OH): Experimental positions and intensities for rovibrational transitions belongingto the (100)–(000) vibrational band, in the range 2912–4469 cm−1. References Table 217. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the(030)–(010) vibrational band, in the range 2926–3375 cm−1. Reference Table 218. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the(001)–(000) vibrational band, in the range 2972–4231 cm−1. Reference Table 219. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the(001)–(000) vibrational band, in the range 2992–4506 cm−1. References Table 220. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the(011)–(000) vibrational band, in the range 3005–4742 cm−1. Reference Table 221. H216O(H16OH): Line parameters for rovibrational transitions belonging to the (020)–(000) vibrational band, in the range 3010–3898 cm−1. Reference Table 222. H216O(H16OH): Line parameters for rovibrational transitions belonging to the (100)–(000) vibrational band, in the range 3310–3995 cm−1. Reference Table 223. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the (110)–(010) vibrational band, in the range 3325–3927 cm−1. Reference Table 224. H216O(H16OH): Line parameters for rovibrational transitions belonging to the (001)–(000) vibrational band, in the range 3355–4045 cm−1. Reference Table 225. H2 6O(H16OH): Line position and intensity for rovibrational transitions belonging to the (011)–(010) vibrational band, in the range 3381–4114 cm−1. Reference Table 226. H216O(H16OH): Line parameters for rovibrational transitions belonging to the (021)–(020) vibrational band, in the range 3533–3635 cm−1. Reference Table 227. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the (001)–(000) vibrational band, in the range 4200–4496 cm−1. Reference Table 228. H216O(H16OH): Line parameters for rovibrational transitions belonging to the (100)–(000) vibrational band, in the range 4200–4496 cm−1. Reference Table 229. H216O(H16OH): Line parameters for rovibrational transitions belonging to the (020)–(000) vibrational band, in the range 4212–4402 cm−1. Reference Table 230. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the (030)–(000) vibrational band, in the range 4359–4996 cm−1. Reference Table 231. H216O(H16OH): Line position intensity and self−broadened width coefficient for rovibrational transitions belonging to the (030)–(000) vibrational band, in the range 4450– 4986 cm−1. Reference Table 232. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the (110)–(000) vibrational band, in the range 4568–4997 cm−1. Reference Table 233. H216O(H16OH): Line position and intensity for rovibrational transitions belonging to the (011)–(000) vibrational band, in the range 4608–4999 cm−1. Reference Table 234. H216O(H16OH): Line parameters for rovibrational transitions belonging to the (021)–(010) vibrational band, in the range 4751–4993 cm−1. References Table 235. H216O(H16OH): Line parameters for rovibrational transitions belonging to the (011)–(000) vibrational band, in the range 4754–5000 cm−1. References Table 236. H216O(H16OH): Line position intensity and self-broadened width coefficient for rovibrational transitions belonging to the (110)–(000) vibrational band, in the range 4761–4997 cm−1. Reference Table 237. H216O(H16OH): Line parameters for rovibrational transitions belonging to the (001)–(000) vibrational band, in the range 4762–5004 cm−1. References Table 238. H216O(H16OH): Line parameters for rovibrational transitions belonging to the (110)–(000) vibrational band, in the range 4764–4968 cm−1. References Table 239. H216O(H16OH): Line position intensity and self-broadened width coefficient for rovibrational transitions belonging to the (011)–(000) vibrational band, in the range 4787–4998 cm−1. Reference Table 240. H216O(H16OH): Line parameters for rovibrational transitions belonging to the (011)–(000) vibrational band, in the range 4788–4988 cm−1. References Table 241. H216O(H16OH): Line parameters for rovibrational transitions belonging to the (030)–(000) vibrational band, in the range 4847–4998 cm−1. References Table 242. H216O(H16OH): Line parameters for rovibrational transitions belonging to the (021)–(010) vibrational band, in the range 4878–4994 cm−1. References