MARVEL: Measured active rotational-vibrational energy levels. II. Algorithmic improvements

Journal of Quantitative Spectroscopy and Radiative Transfer

Volumn 113, Issue 11, 2012, Pages 929-935

  Furtenbacher, Tibor ^a   Császár, Attila G ^a  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

Author keywords

MARVEL; Spectroscopic network; Water molecule

Indexed keywords

AMOUNT OF INFORMATION; DATA SETS; DEPTH-FIRST SEARCH ALGORITHM; HIGH RESOLUTION; INPUT DATAS; ISOTOPOLOGUES; LINEAR LEAST SQUARES; MARVEL; MOLECULAR SPECTRA; NUMERICAL EFFECTIVENESS; PRACTICAL PROBLEMS; TRANSITION DATA; TRANSITION INTENSITY; WATER MOLECULE;

CONJUGATE GRADIENT METHOD; MASS SPECTROMETRY; MOLECULAR SPECTROSCOPY; MOLECULES;

ALGORITHMS;

ALGORITHM; LEAST SQUARES METHOD; MOLECULAR ANALYSIS; SPECTRAL RESOLUTION; SPECTROSCOPY; WATER VAPOR;

EID: 84860917341     PISSN: 00224073     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jqsrt.2012.01.005     Document Type: Article

References (61)

1. Vidler M, Tennyson J. Accurate partition function and thermodynamic data for water. J Chem Phys 2000, 113:9766-9771.
2. Wenger Ch, Champion JP, Boudon V. The partition sum of methane at high temperature. J Quant Spectrosc Radiat Transfer 2008, 109:2697-2706.
3. Martin J.M.L., Francois J.P., Gijbels R. First principles computation of thermochemical properties beyond the harmonic approximation. I. Method and application to the water molecules and its isotopomers. J Chem Phys 1992, 96:7633-7645.
4. Nielsen H.H. The vibration-rotation energies of molecules. Rev. Mod. Phys. 1951, 23:90.
5. Mills I.M. Molecular Spectroscopy: Modern Research 1972, vol. I:115. Academic Press, New York.
6. Allen W.D., Yamaguchi Y., Császár A.G., Clabo D.A., Remington R.B., Schaefer H.F. A systematic study of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field higher derivative methods. Linear polyatomic molecules. Chem Phys 1990, 145:427-466.
7. Clabo D.A., Allen W.D., Remington R.B., Yamaguchi Y., Schaefer H.F. A systematic study of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field higher-derivative methods - asymmetric-top molecules. Chem Phys 1988, 123:187-239.
8. NATO AGARD (Advisory Group for Aerospace Research and Development). Advisory Report No. 287, Terminology and Assessment Methods of Solid Propellant Rocket Exhaust Signatures, Propulsion and Energetics Panel, Working Group 21 (Brussels: NATO); 1993.
9. Allen M.G. Diode laser absorption sensors for gas dynamics and combustion flows. Meas Sci Technol 1998, 9:545-562.
10. 2 by use of a distributed-feedback diode-laser sensor near 2.0μm. Appl Opt 2001, 40:821-828.
11. Allard F., Hauschildt P.H., Alexander D.R., Starrfield S. Model atmospheres of very low mass stars and brown dwarfs. Annu Rev Astron Astrophys 1997, 35:137-177.
12. Pollack J.B., Dalton J.B., Grinspoon D., Wattson R.B., Freedman R., Crisp D., et al. Near-infrared light from Venus' nightside: a spectroscopic analysis. Icarus 1993, 103:1-42.
13. Ramanathan V., Vogelmann A.M. Greenhouse effect, atmospheric solar absorption and the earth's radiation budget: from the Arrhenius-Langley era to the 1990s. Ambio 1997, 26:38-46.
14. Ashfold M.H.R., May P.W., Petherbridge J.R., Rosser K.N., Smith J.A., Mankelevich Y.A., et al. Unravelling aspects of the gas phase chemistry involved in diamond chemical vapour deposition. Phys Chem Chem Phys 2001, 3:3471-3485.
15. Handbook of high-resolution spectroscopy 2011, Wiley. M. Quack, F. Merkt (Eds.).
16. Császár A.G., Fábri C., Szidarovszky T., Furtenbacher T., Mátyus E., Czakó G. The fourth age of quantum chemistry: molecules in motion. Phys Chem Chem Phys 2012, 14:1085-1106.
17. Bowman J., Carrington T., Meyer H.-D. Quantum approaches for computing vibrational spectra of polyatomic molecules. Mol Phys 2008, 106:2145-2182.
18. Tennyson J. Accurate variational calculations for line lists to model the vibration-rotation spectra of hot astrophysical atmospheres. WIREs CMS 2012, 10.1002/wcms.94.
19. 18O. J Quant Spectrosc Radiat Transfer 2009, 110:573-596.
20. 18O. J Quant Spectrosc Radiat Transfer 2010, 111:2160-2184.
21. Jacquinet-Husson N., Scott N.A., Chédin A., Crépeau L., Armante R., Capelle V., et al. The GEISA spectroscopic database: current and future archive for Earth and planetary atrmosphere studies. J Quant Spectrosc Radiat Transfer 2008, 108:1043-1059.
22. Rothman L.S., Gordon I.E., Barbe A., Benner D.C, Bernath P.F., Birk M., et al. The HITRAN 2008 molecular spectroscopic database. J Quant Spectrosc Radiat Transfer 2009, 110:533-572.
23. Müller H.S.P., Thorwirth S., Roth D.A., Winnewisser G. The Cologne database for molecular spectroscopy. CDMS Astron Astrophys 2001, 370:L49-L52.
24. Müller H.S.P., Schröder F., Stutzki J., Winnewisser G. The Cologne database for molecular spectroscopy, CDMS: a useful tool for astronomers and spectroscopists. J Mol Struct 2005, 742:215-227.
25. + spectroscopy. J Mol Spectrosc 2001, 210:60-83.
26. Császár A.G., Czakó G., Furtenbacher T., Mátyus E. An active database approach to complete rotational-vibrational spectra of small molecules. Annu Rep Comp Chem 2007, 3:155-176.
27. Ruscic B., Boggs J.E., Burcat A., Császár A.G., Demaison J., Janoshek R., et al. IUPAC critical evaluation of thermochemical properties of selected radicals. Part I. J Phys Chem Ref Data 2005, 34:573-656.
28. Tashkun S.A., Perevalov V.I., Teffo J.-L., Bykov A.D., Lavrentieva N.N. CDSD-1000, the high-temperature carbon dioxide spectroscopic databank. J Quant Spectrosc Radiat Transfer 2003, 82:165-196.
29. Furtenbacher T., Császár A.G., Tennyson J. MARVEL: measured active rotational-vibrational energy levels. J Mol Spectrosc 2007, 245:115-125.
30. Császár A.G., Furtenbacher T. Spectroscopic networks. J Mol Spectrosc 2011, 266:99-103.
31. Barber R.J., Tennyson J., Harris G.J., Tolchenov R.N. A high-accuracy computed water line list. Mon Not R Astron Soc 2006, 368:1087-1094.
32. Aslund N. A numerical method for the simultaneous determination of term values and molecular constants. J Mol Spectrosc 1974, 50:424-434.
33. Albritton D.L., Harrop W.J., Schmeltekopf A.L., Zare R.N., Crow E.L. A critique of the term value approach to determining molecular constants from the spectra of diatomic molecules. J Mol Spectrosc 1973, 46:67-88.
34. Plíva J., Telfair W.B. Correlations and accuracy of estimation of spectroscopic constants and term values. J Mol Spectrosc 1974, 53:221-245.
35. Bykov A.D., Naumenko O.V., Pshenichnikov A.M., Sinitsa L.N. Shcherbakov AP. An expert system for identification of lines in vibrational-rotational spectra. Opt Spectrosc 2003, 94:528-537.
36. -1. Mol Phys 1976, 32:499-521.
37. 3OH laser lines assignments and frequency prediction. Infrared Phys 1991, 32:333-347.
38. 3OH by a new "Ritz" program for direct energy level fittting. J Mol Spectrosc 1994, 167:156-175.
39. Lavrov B.P., Umrikhin I.S. Optimal values of rovibronic energy levels for triple electronic states of molecular deuterium. J Phys B: At Mol Opt Phys 2008, 41:105103.
40. Öberg K. Isotope shifts and accurate wavelengths in Ne II and Ne III. Eur Phys J D 2007, 41:25-47.
41. Kramida A.E. The program LOPT for least-squares optimization of energy levels. Comput Phys Commun 2011, 182:419-434.
42. Watson J.K.G. The use of term-value fits in testing spectroscopic assignments. J Mol Spectrosc 1994, 165:283-290.
43. Ruscic B., Pinzon R.E., Morton M.L., Von Laszevski G., Bittner S.J., Nijsure S.G., et al. Introduction to active thermochemical tables: several "key" enthalpies of formation revisited. J Phys Chem A 2004, 108:9979-9997.
44. Császár A.G., Furtenbacher T. From a network of computed reaction enthalpies to atom-based thermochemistry (NEAT). Chem Eur J 2010, 16:4826-4835.
45. Feeley R., Seiler P., Packard A., Frenklach M. Consistency of a reaction dataset. J Phys Chem A 2004, 108:9573-9583.
46. Frenklach M., Packard A., Seiler P, Freeley R. Collaborative data processing in developing predictive models of complex reaction systems. Int J Chem Kinet 2004, 36:57-66.
47. Huber P.J. Robust statistics 1981, Wiley, New York.
48. Watson J.K.G. Robust weighting in least-squares fits. J Mol Spectrosc 2003, 219:326-328.
49. Furtenbacher T., Császár A.G. The role of intensities in determining characteristics of spectroscopic networks. J Mol Struct, 2012, doi:10.1016/j.molstruc.2011.10.057, in press.
50. Fábri C., Mátyus E., Furtenbacher T., Nemes L., Mihály B., Zoltáni T., et al. Variational quantum mechanical and active database approaches to the rotational-vibrational spectroscopy of ketene. J Chem Phys 2011, 135:094307.
51. 16O. J Quant Spectrosc Radiat Transfer 2012, in preparation.
52. 2002, Algorithms in C++. Part 5: Graph algorithms. Addison-Wesley. R. Sedgewick (Ed.).
53. Diestel R. Graph Theory 2005, Springer, Berlin. 3rd ed.
54. Jenkins RA. Hash function for hash table lookup. http://burtleburtle.net/bob/hash/doobs.html.
55. Bai J.D.Z., Dongarra J., Ruhe A., Vorst H. Templates for the solution of algebraic eigenvalue problems: a practical guide. Soc Ind Appl Math 2000.
56. Dahlquist G., Björck Å. Numerical Methods. Dover 2003.
57. Davis T.A. Direct methods for sparse linear systems 2006, SIAM.
58. Golub G.H., Loan C.F. Matrix computations 1996, The Johns Hopkins University Press.
59. Paige C.C., Saunders M.A. Algorithm 583. LSQR: sparse linear equations and least squares problems. ACM Trans Math Softw 1982, 8:43-71.
60. Paige C.C., Saunders M.A. LSQR: An algorithm for sparse linear equations and sparse least squares. ACM Trans Math Softw 1982, 8:195-209.
61. Simons G., Yao Y. Approximating the inverse of a symmetric positive definite matrix. Linear Algebra Appl 1998, 281:97-103.