Theoretical line list of D2 16O up to 16,000 cm−1 with an accuracy close to experimental
作者： Sergei V. Shirin , Nikolay F. Zobov , Oleg L. Polyansky
DOI: 10.1016/J.JQSRT.2007.07.010
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摘要: Abstract A line list for D2 16O isotopologue of water molecule was calculated in the region 0–16,000 cm−1 with energy levels up to J=30. Variational calculations are based on semi-theoretical potential surface obtained by morphing ab initio using experimental D2 16O. For J=0, 2, 5 and 10, standard deviation fit is 0.023 cm−1. This should make an excellent starting point spectroscopic modeling analysis D2O rovibrational spectra.
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R.A. Toth, D216O and D218O Transition Frequencies and Strengths in the ν2 Bands Journal of Molecular Spectroscopy. ,vol. 162, pp. 41- 54 ,(1993) , 10.1006/JMSP.1993.1267
Robert A. Toth, HDO and D(sub 2)O Low Pressure, Long Path Spectra in the 600 to 3100cm Region. I. HDO Line Positions and Strength Journal of Molecular Spectroscopy. ,vol. 195, pp. 73- 97 ,(1999) , 10.1006/JMSP.1999.7814
David W. Schwenke, First principles prediction of isotopic shifts in H2O Journal of Chemical Physics. ,vol. 118, pp. 6898- 6904 ,(2003) , 10.1063/1.1561053
Paolo Barletta, Sergei V. Shirin, Nikolai F. Zobov, Oleg L. Polyansky, Jonathan Tennyson, Edward F. Valeev, Attila G. Császár, CVRQD ab initio ground-state adiabatic potential energy surfaces for the water molecule Journal of Chemical Physics. ,vol. 125, pp. 204307- ,(2006) , 10.1063/1.2378766
A.J.C. Varandas, S.P.J. Rodrigues, A realistic double many-body expansion potential energy surface for from a multiproperty fit to accurate ab initio energies and vibrational levels Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. ,vol. 58, pp. 629- 647 ,(2002) , 10.1016/S1386-1425(01)00661-8
Sergei V. Shirin, Oleg L. Polyansky, Nikolai F. Zobov, Roman I. Ovsyannikov, Attila G. Császár, Jonathan Tennyson, Spectroscopically determined potential energy surfaces of the H216O, H217O, and H218O isotopologues of water Journal of Molecular Spectroscopy. ,vol. 236, pp. 216- 223 ,(2006) , 10.1016/J.JMS.2006.01.012
A. Bykov, O. Naumenko, L. Sinitsa, B. Voronin, B.P. Winnewisser, The 3ν2 Band of D216O Journal of Molecular Spectroscopy. ,vol. 199, pp. 158- 165 ,(2000) , 10.1006/JMSP.1999.8009
O.N. Ulenikov, Shui-Ming Hu, E.S. Bekhtereva, G.A. Onopenko, Sheng-Gui He, Xiang-Huai Wang, Jing-Jing Zheng, Qing-Shi Zhu, High-Resolution Fourier Transform Spectrum of D2O in the Region Near 0.97 μm Journal of Molecular Spectroscopy. ,vol. 210, pp. 18- 27 ,(2001) , 10.1006/JMSP.2001.8433
David W. Schwenke, Harry Partridge, Convergence testing of the analytic representation of an ab initio dipole moment function for water: Improved fitting yields improved intensities Journal of Chemical Physics. ,vol. 113, pp. 6592- 6597 ,(2000) , 10.1063/1.1311392
Oleg L Polyansky, Attila G Császár, Sergei V Shirin, Nikolai F Zobov, Paolo Barletta, Jonathan Tennyson, David W Schwenke, Peter J Knowles, High-Accuracy ab Initio Rotation-Vibration Transitions for Water Science. ,vol. 299, pp. 539- 542 ,(2003) , 10.1126/SCIENCE.1079558