H2O-N2 collision-induced absorption band intensity in the region of the N2 fundamental: Ab initio investigation of its temperature dependence and comparison with laboratory data

Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences

Volumn 370, Issue 1968, 2012, Pages 2691-2709

  Baranov, Yu I ^a   Buryak, I A ^b   Lokshtanov, S E ^c   Lukyanchenko, V A ^d,e   Vigasin, A A ^c  

^a Institute of Experimental Meteorology Science and Production Association   (Russian Federation)

^b MOSCOW STATE UNIVERSITY   (Russian Federation)

^c OBUKHOV INSTITUTE OF ATMOSPHERIC PHYSICS   (Russian Federation)

^d Pyzhevsky Per   (Russian Federation)

^e PROKHOROV GENERAL PHYSICS INSTITUTE   (Russian Federation)

Author keywords

Ab initio; Collision induced absorption; Foreign continuum

Indexed keywords

CALCULATIONS; FOURIER TRANSFORM INFRARED SPECTROSCOPY; NITROGEN; QUANTUM CHEMISTRY; TEMPERATURE DISTRIBUTION; UNCERTAINTY ANALYSIS;

AB INITIO; AB INITIO INVESTIGATION; BAND INTENSITY; CCSD; COLLISION-INDUCED ABSORPTION; COMPLETE BASIS SETS; DIPOLE DERIVATIVES; ELECTRONIC ENERGIES; EXPERIMENTAL SPECTRA; FOREIGN CONTINUUM; FT-IR-SPECTROMETERS; FUNDAMENTAL BANDS; INTERMOLECULAR POTENTIAL ENERGY SURFACES; INTERNAL COORDINATES; LABORATORY EVALUATION; MULTI-PASS; NITROGEN ABSORPTION; QUANTUM CHEMICAL CALCULATIONS; TEMPERATURE DEPENDENCE; WHITE CELL;

WATER ABSORPTION;

EID: 84860601035     PISSN: 1364503X     EISSN: None     Source Type: Journal    
DOI: 10.1098/rsta.2011.0189     Document Type: Article

References (30)

1. 2O complex. J. Chem. Phys. 90, 700-712. (doi:10.1063/1.456149)
2. n:N2, n = 1-8. J. Chem. Phys. 80, 2022-2028. (doi:10.1063/1.446965)
3. 2O..N2 hydrogen bond. Chem. Phys. Lett. 141, 525-529. (doi:10.1016/0009-2614(87)85074-1)
4. 2O, D2O, and HDO: a combined ab initio and diffusion Monte Carlo study. J. Chem. Phys. 101, 1378-1390. (doi:10.1063/1. 468475)
5. Kjaergaard, H. G., Robinson, T. W., Howard, D. L., Daniel, J. S., Headrick, J. E. & Vaida, V. 2003 Complexes of importance to the absorption of solar radiation. J. Phys. Chem. A 107, 10680-10686. (doi:10.1021/jp035098t)
6. Tulegenov, A. S., Wheatley, R. J., Hodges, M. P. & Harvey, A. H. 2007 Intermolecular potential and second virial coefficient of the water-nitrogen complex. J. Chem. Phys. 126, 094305. (doi:10.1063/1.2446843) (Pubitemid 46385624)
7. Brown, A. & Tipping, R. H. 2003 Collision-induced absorption in dipolar molecule-homonuclear diatomic pairs. In Weakly interacting molecular pairs: unconventional absorbers of radiation in the atmosphere (eds C. Camy-Peyret & A. Vigasin), pp. 93-99. Dordrecht, The Netherlands: Kluwer.
8. Baranov, Y. I., Lafferty, W. J. & Fraser, G. T. 2004 Infrared spectrum of the continuum and dimer absorption in the vicinity of the O2 vibrational fundamental in O2/CO2 mixtures. J. Mol. Spectrosc. 228, 432-440. (doi:10.1016/j.jms.2004.04.010)
9. Baranov, Y. I., Lafferty, W. J. & Fraser, G. T. 2005 Investigation ofcollision-induced absorption in the vibrational fundamental bands of O2 and N2 at elevated temperatures. J. Mol. Spectrosc. 233, 160-163. (doi:10.1016/j.jms. 2005.06.008) (Pubitemid 41145506)
10. Vigasin, A. A. 2004 On the temperature variations of the integrated absorption intensity in the oxygen fundamental. J. Mol. Spectrosc. 224, 185-187. (doi:10.1016/j.jms.2004.02.003
11. Lokshtanov, S. E., Bussery-Honvault, B. & Vigasin, A. A. 2008 Extensive ab initio study of the integrated IR intensity in the N2 fundamental collision-induced band. Mol. Phys. 106, 1227-1231. (doi:10.1080/ 00268970802089491
12. Baranov, Yu. I. & Lafferty, W. J. 2011 The water-vapor continuum and selective absorption in the 3-5 μ m spectral region at temperatures from 311 to 363 K. J. Quant. Spectrosc. Radiat. Transf. 112, 1304-1313. (doi:10.1016/j.jqsrt.2011.01.024)
13. 2O + N2 mixtures in the 3-5μ m spectral region at temperatures from 326 to 363K. J. Quant. Spectrosc. Radiat. Transf. 112, 2281-2286. (doi:10.1016/j.jqsrt.2011.06. 005)
14. Mas, E. M. & Szalewicz, K. 2000 Effects of monomer geometry and basis set saturation on computed depth of water dimer potential. J. Chem. Phys. 104, 7606-7615. (doi:10.1063/1.471469)
15. Huber, K. P. & Herzberg, G. 1979 Molecular spectra and molecular structure IV. Constants of diatomic molecules. New York, NY: Van Nostrand Reinhold.
16. Laikov, D. N. & Ustynyuk, Yu. A. 2005 PRIRODA-04: a quantum-chemical program suite. New possibilities in the study of molecular systems with the application of parallel computing. Russ. Chem. Bull. Int. Ed. 54, 820-826. (doi:10.1007/s11172-005-0329-x) (Pubitemid 41355692)
17. Sauer, S. P. A. & Packer, M. J. 2000 Ab initio determination of accurate ground electronic state potential energy hypersurfaces for small molecules. In Computational molecular spectroscopy (eds P. Bunker & P. Jensen), pp. 221-252. Chichester, UK: Wiley.
18. Czasar, A., Allen, W. D., Yamaguchi, Y. & Schaefer III, H. F. 2000 Ab initio determination of accurate ground electronic state potential energy hypersurfaces for small molecules. In Computational molecular spectroscopy (eds P. Bunker & P. Jensen), pp. 15-68. Chichester, UK: Wiley.
19. Dunning, T. H. 1989 Gaussian basis sets for use in correlated molecular calculations. I. The atomsboron throughneon and hydrogen. J. Chem. Phys. 90, 1007-1024. (doi:10.1063/1.456153)
20. Bak, K. L., Jørgensen, P., Olsen, J., Helgaker, T. & Klopper, W. 2000 Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations. J. Chem. Phys. 112, 9229-9243. (doi:10.1063/1.481544)
21. Watkins, W. R., White, K. O., Bower, L. R. & Sojka, B. Z. 1979 Pressure dependence of the water vapor continuum absorption in the 3.5-4.0μ m region. Appl. Opt. 18, 1149-1160. (doi:10.1364/AO.18.001149)
22. 2O in the 700-1200cm-and 2400-2800cm-windows. Scientific report no. 1, AFGL-TR-84-0128, Air Force Geophysics Laboratory, USA.
23. Clough, S. A., Shephard, M. W., Mlawer, E. J., Delamere, J. S., Iacono, M. J., Cady-Pereira, K., Boukabara, S. & Brown, P. D. 2005 Atmospheric radiative transfer modeling: a summary of the AER codes. J. Quant. Spectrosc. Radiat. Transf. 91, 233-244. (doi:10.1016/j.jqsrt.2004.05.058 (Pubitemid 39347747)
24. 2. J. Mol. Spectrosc. 193, 319-325. (doi:10.1006/jmsp.1998.7743) (Pubitemid 129665201)
25. Vigasin, A. A. 1991 Bound, metastable, and free states of bimolecular complexes. Infrared Phys. 32, 461-470. (doi:10.1016/0020-0891(91)90135-3)
26. Vigasin, A. A. 2003 Bimolecular absorption in atmospheric gases. In Weakly interacting molecular pairs: unconventional absorbers of radiation in the atmosphere (eds C. Camy-Peyret & A. Vigasin), pp. 23-47. Dordrecht, The Netherlands: Kluwer.
27. Colpa, J. P. 1965 Induced absorption in the infra-red. In Physics of high pressures and the condensed phase (ed. A. Van Itterbeek), pp. 491-524. Amsterdam, The Netherlands: North-Holland.
28. 2: temperature dependence of the absorption for N2~N2 and N2~O2 pairs. Appl. Opt. 32, 263-268. (doi:10.1364/AO.32.000263
29. Lafferty, W. J., Solodov, A. M., Weber, A., Olson, W. B. & Hartmann, J. M. 1996 Infrared collision-induced absorption by N2 near 4.3 μ m for atmospheric applications: measurements and empirical modeling. Appl. Opt. 35, 5911-5917. (doi:10.1364/AO.35.005911)
30. Ptashnik, I. V., Mc Pheat, R. A., Shine, K. P., Smith, K. M. & Williams, R. G. 2012 Water vapour foreign-continuum absorption in near-infrared windows from laboratory measurements. Phil. Trans. R. Soc. A 370, 2557-2577. (doi:10.1098/rsta.2011.0218)