New quantum assignments and analysis of high-resolution H212CO spectra in the 3700-4450-4450 cm-1

被引:0
作者
Nikitin, A. V. [1 ]
Rodina, A. A. [1 ]
Protasevich, A. E. [1 ]
Manceron, L. [2 ]
Rey, M. [3 ]
Tyuterev, V. G. [1 ,4 ]
机构
[1] Russian Acad Sci, VE Zuev Inst Atmospher Opt, 1 Akademichesky Ave, Tomsk 634055, Russia
[2] Synchrotron SOLEIL, AILES Beamline, St Aubin BP48,Lorme Merisiers, F-91192 Gif Sur Yvette, France
[3] Univ Reims, Grp Spectrometrie Mol & Atmospher, CNRS, UMR 6089,UFR Sci, BP 1039, F-51697 Reims, France
[4] Natl Res Tomsk State Univ, Tomsk 634050, Russia
关键词
High resolutions spectra; Dipole moment; Formaldehyde; Vibration-rotation states; Infrared absorption; Effective hamiltonian; POTENTIAL-ENERGY SURFACE; QUARTIC FORCE-FIELD; LINE LISTS; ABSORPTION-SPECTROSCOPY; (CH4)-C-12 SPECTRA; DIPOLE-MOMENT; FORMALDEHYDE; INTENSITIES; BANDS; METHANE;
D O I
10.1016/j.jqsrt.2024.109180
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
Four spectra of formaldehyde in natural isotopic abundance in the 3700-5200 cm(-1) region were recorded at low temperature 160-166 K at Synchrotron SOLEIL for various pressures. Line positions and intensities were retrieved by non-linear least-squares curve-fitting procedures in the range 3700-4450 cm(-1) and analyzed using ab initio based effective Hamiltonian and line intensities computed using new ab initio dipole moment surface. A new measured line list contains positions and intensities for 6177 features. Refined parameters of effective Hamiltonian were fitted to all assigned line positions with the RMS deviations of 0.001 cm(-1). Updated line lists include intensity values based on ab initio variational calculations which were subsequently empirically optimized. Comparison of our theoretical simulation with previously available data as well as with high-resolution and low-resolution experimental spectra are reported.
引用
收藏
页数:11
相关论文
共 102 条
  • [1] An improved rovibrational linelist of formaldehyde, H212C16O
    Al-Derzi, Afaf R.
    Tennyson, Jonathan
    Yurchenko, Sergei N.
    Melosso, Mattia
    Jiang, Ningjing
    Puzzarini, Cristina
    Dore, Luca
    Furtenbacher, Tibor
    Tobias, Roland
    Csaszar, Attila G.
    [J]. JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, 2021, 266
  • [2] ExoMol line lists - VIII. A variationally computed line list for hot formaldehyde
    Al-Refaie, Ahmed F.
    Yachmenev, Andrey
    Tennyson, Jonathan
    Yurchenko, Sergei N.
    [J]. MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, 2015, 448 (02) : 1704 - 1714
  • [3] MEASUREMENTS OF TROPOSPHERIC AND STRATOSPHERIC H2CO BY AN INFRARED HIGH-RESOLUTION TECHNIQUE
    BARBE, A
    MARCHE, P
    SECROUN, C
    JOUVE, P
    [J]. GEOPHYSICAL RESEARCH LETTERS, 1979, 6 (06) : 463 - 465
  • [4] Barry H, 2002, PHYS CHEM CHEM PHYS, V4, P445, DOI 10.1039/b109300m
  • [5] Pure vibrational spectroscopy of S-0 formaldehyde by dispersed fluorescence
    Bouwens, RJ
    Hammerschmidt, JA
    Grzeskowiak, MM
    Stegink, TA
    Yorba, PM
    Polik, WF
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (02) : 460 - 479
  • [6] A RANDOM MATRIX APPROACH TO ROTATION VIBRATION MIXING IN H2CO AND D2CO
    BURLEIGH, DC
    SIBERT, EL
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (11) : 8419 - 8431
  • [7] An accurate quartic force field for formaldehyde
    Burleigh, DC
    McCoy, AB
    Sibert, EL
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (02) : 480 - 487
  • [8] Calculations of rovibrational energies and dipole transition intensities for polyatomic molecules using MULTIMODE
    Carter, Stuart
    Sharma, Amit R.
    Bowman, Joel M.
    Rosmus, Pavel
    Tarroni, Riccardo
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2009, 131 (22)
  • [9] THE SPECTROSCOPY OF FORMALDEHYDE AND THIOFORMALDEHYDE
    CLOUTHIER, DJ
    RAMSAY, DA
    [J]. ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1983, 34 : 31 - 58
  • [10] NEW IMPROVEMENTS IN THE DETERMINATION OF LINE PARAMETERS FROM FTS DATA
    DANA, V
    MANDIN, JY
    [J]. JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, 1992, 48 (5-6) : 725 - 731