Isobutane Infrared Bands: Partial Rotational Assignments, ab Initio Calculations, and Local Mode Analysis

被引：11
作者：
Bernath, Peter F. [1 ]
Bittner, Dror M. [1 ]
Sibert, Edwin L., III [2 ]
机构：
[1] Old Dominion Univ, Dept Chem & Biochem, Norfolk, VA 23529 USA
[2] Univ Wisconsin, Dept Chem, Madison, WI 53706 USA
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2019年 / 123卷 / 29期
关键词：
VIBRATIONAL-SPECTRA; INTERNAL-ROTATION; RAMAN-SPECTRA; SPECTROSCOPY; FREQUENCIES; ABSORPTION; PROPANE; METHYL; BUTANE;
D O I：
10.1021/acs.jpca.9b03321
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
High-resolution infrared spectra of the symmetric top isobutane CH(CH3)(3) were assigned with the help of ab initio calculations. The strong parallel band nu(5)(a(1)) with an origin at 1396.54741(76) cm(-1) and the nu(4)(a(1)) mode, the CH2 scissors, at 1478.20363(41) cm(-1) were rotationally analyzed. The bands in the C-H stretching region were assigned with the help of an anharmonic calculation and a local mode analysis.
引用
收藏
页码：6185 / 6193
页数：9
相关论文
共 33 条
  • [1] 1D-coupled photochemical model of neutrals, cations and anions in the atmosphere of Titan
    Dobrijevic, M.
    Loison, J. C.
    Hickson, K. M.
    Gronoff, G.
    [J]. ICARUS, 2016, 268 : 313 - 339
  • [2] BARRIER TO ASYMMETRIC INTERNAL-ROTATION, CONFORMATIONAL STABILITY, VIBRATIONAL-SPECTRA AND ASSIGNMENTS, AND ABINITIO CALCULATIONS OF NORMAL-BUTANE-D0, NORMAL-BUTANE-D5 AND NORMAL-BUTANE-D10
    DURIG, JR
    WANG, A
    BESHIR, W
    LITTLE, TS
    [J]. JOURNAL OF RAMAN SPECTROSCOPY, 1991, 22 (11) : 683 - 704
  • [3] THE VIBRATIONAL SPECTRA OF ISOBUTANE AND ISOBUTANE-D1
    EVANS, JC
    BERNSTEIN, HJ
    [J]. CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1956, 34 (08): : 1037 - 1045
  • [4] Frisch M.J., 2016, GAUSSIAN 16 REV C01
  • [5] Source Signature of Volatile Organic Compounds from Oil and Natural Gas Operations in Northeastern Colorado
    Gilman, J. B.
    Lerner, B. M.
    Kuster, W. C.
    de Gouw, J. A.
    [J]. ENVIRONMENTAL SCIENCE & TECHNOLOGY, 2013, 47 (03) : 1297 - 1305
  • [6] A five year record of high-frequency in situ measurements of non-methane hydrocarbons at Mace Head, Ireland
    Grant, A.
    Yates, E. L.
    Simmonds, P. G.
    Derwent, R. G.
    Manning, A. J.
    Young, D.
    Shallcross, D. E.
    O'Doherty, S.
    [J]. ATMOSPHERIC MEASUREMENT TECHNIQUES, 2011, 4 (05) : 955 - 964
  • [7] The first detection of propane on Saturn
    Greathouse, TK
    Lacy, JH
    Bézard, B
    Moses, JI
    Richter, MJ
    Knez, C
    [J]. ICARUS, 2006, 181 (01) : 266 - 271
  • [8] HOT BANDS IN OVERTONE ABSORPTION OF PYRROLE, METHYL ISOCYANIDE AND ISOBUTANE - PHOTOACOUSTIC SPECTRA AT 140-C
    HASSOON, S
    SNAVELY, DL
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (04) : 2511 - 2519
  • [9] Infrared absorption cross sections of isobutane with hydrogen and nitrogen as broadening gases
    Hewett, D. M.
    Bernath, P. F.
    Billinghurst, B. B.
    [J]. JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, 2019, 227 (226-229) : 226 - 229
  • [10] Hewett D. M., 2019, ICARUS UNPUB
1234