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hj1261363982铜虫 (小有名气)
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[求助]
关于如何查找气态分子的熵和振动频率 已有1人参与
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| 我在一篇文献中得知，气态分子的熵和振动频率可以从NIST数据库中查的，网址是http://cccbdb.nist.gov，谁知道该网站怎么用吗？本人急需，希望好心人帮忙解答一下 |
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hj1261363982
铜虫 (小有名气)
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4楼2014-12-02 15:38:09
valenhou001
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【答案】应助回帖
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感谢参与，应助指数 +1
ljw4010: 金币+2, 谢谢交流！ 2014-12-04 19:54:29
感谢参与，应助指数 +1
ljw4010: 金币+2, 谢谢交流！ 2014-12-04 19:54:29
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唉。知道了网站，点击里面的就可以啦。 比如 "XV Entropy data" " Entropy data A. All data for a given species. " 再点“All data for a given species.” 输入你想知道的气体的化学式，比如N2, 搜索将可以得到它的有关信息： Listing of experimental data for N2 (Nitrogen diatomic) Other names Diatomic nitrogen; Dinitrogen; Molecular nitrogen; Nitrogen; Nitrogen gas; Nitrogen-14; UN 1066; UN 1977; INChI SMILES IUPAC name InChI=1/N2/c1-2 N#N Dinitrogen State Conformation 1Σg D*H Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp) Property Value Uncertainty units Reference Comment Hfg(298.15K) enthalpy of formation 0.00 0.00 kJ mol-1 CODATA Hfg(0K) enthalpy of formation 0.00 0.00 kJ mol-1 CODATA Entropy (298.15K) entropy 191.61 J K-1 mol-1 CODATA Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 8.67 kJ mol-1 CODATA Heat Capacity (298.15K) heat capacity 29.12 J K-1 mol-1 Gurvich Information can also be found for this species in the NIST Chemistry Webbook Vibrational levels (cm-1) vibrations Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment 1 Σg 2359 Shim Detailed diatomic data ωe ωexe ωeye Be αe ZPE reference 2358.57 14.324 -0.00226 1.998241 0.017318 1175.778 2007Iri:389 vibrational zero-point energy: 1179.3 cm-1 Calculated vibrational frequencies for N2 (Nitrogen diatomic). Rotational Constants (cm-1) rotational constants See section I.F.4 to change rotational constant units A B C reference comment 1.99824 1979HUB/HER Calculated rotational constants for N2 (Nitrogen diatomic). Product of moments of inertia moments of inertia 8.436234 amu Å2 1.400892E-39 gm cm2 Geometric Data picture of Nitrogen diatomic Point Group D∞h Internal coordinates distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees Description Value unc. Connectivity Reference Comment Atom 1 Atom 2 Atom 3 Atom 4 rNN 1.098 1 2 1979HUB/HER re Cartesians Atom x (Å  y (Å z (ÅN1 0.0000 0.0000 0.5488 N2 0.0000 0.0000 -0.5488 Atom - Atom Distances bond lengths Distances in Å N1 N2 N1 1.0977 N2 1.0977 Calculated geometries for N2 (Nitrogen diatomic). Bond descriptions Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond Bond Type Count N#N 1 Connectivity Atom 1 Atom 2 N1 N2 Electronic energy levels (cm-1) Energy (cm-1) Degeneracy reference description 0 1 1979HUB/HER 1Σg Ionization Energies (eV) Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference 15.581 0.008 15.581 webbook Dipole, Quadrupole and Polarizability Electric dipole moment dipole For a molecule with D∞h symmetry there is no dipole. Electric quadrupole moment quadrupole Quadrupole (D Å Reference commentxx yy zz 0.697 0.697 -1.394 1998Gra/Imr:49 -4.65+-0.08 E-40 Cm^2 Calculated electric quadrupole moments for N2 (Nitrogen diatomic). Electric dipole polarizability (Å3) polarizability alpha unc. Reference 1.710 1997Oln/Can:59 Calculated electric dipole polarizability for N2 (Nitrogen diatomic). References By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov. squib reference DOI 1979HUB/HER Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules,, Van Nostrand Reinhold Co., 1979 1997Oln/Can:59 TN Olney, NM Cann, G Cooper, CE Brion, Absolute scale determination for photoabsorption spectra and the calculation of molecular properties using dipole sum-rules, Chem. Phys. 223 (1997) 59-98 10.1016/S0301-0104(97)00145-6 1998Gra/Imr:49 C Graham, DA Imrie, RE Raab "Measurement of the electric quadrupole moments of CO2, CO, N2, Cl2 and BF3" Mol. Phys. 93(1), 1998, 49-56 10.1080/002689798169429 2007Iri:389 KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 10.1063/1.2436891 CODATA Cox, J.D.; Wagman, D.D.; Medvedev, V.A.CODATA Key Values for Thermodynamics. Hemisphere, New York, 1989 Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 10.1351/pac198961061027 Shim Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volume 1, NSRDS NBS-39 webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) Got a better number? Please email us at cccbdb@nist.gov |
2楼2014-12-02 15:22:21
valenhou001
至尊木虫 (职业作家)
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3楼2014-12-02 15:23:07
valenhou001
至尊木虫 (职业作家)
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5楼2014-12-02 16:37:44
