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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » 资源 » 关于如何查找气态分子的熵和振动频率
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hj1261363982

铜虫 (小有名气)

[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

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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1楼2014-12-01 18:39:52
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valenhou001

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引用回帖:
4楼: Originally posted by hj1261363982 at 2014-12-02 16:38:09
请问你知道怎么用吗？...

我晕。第2个帖子里不是大致列出使用的方法。
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5楼2014-12-02 16:37:44
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valenhou001

至尊木虫 (职业作家)

【答案】应助回帖

★ ★
感谢参与，应助指数 +1
ljw4010: 金币+2, 谢谢交流！ 2014-12-04 19:54:29
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 (Å
N1         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         comment
xx         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
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2楼2014-12-02 15:22:21
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valenhou001

至尊木虫 (职业作家)
你提到的这个网站提供了很多数据，蛮有用！
谢谢！
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3楼2014-12-02 15:23:07
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hj1261363982

铜虫 (小有名气)
引用回帖:
3楼: Originally posted by valenhou001 at 2014-12-02 15:23:07
你提到的这个网站提供了很多数据，蛮有用！
谢谢！

请问你知道怎么用吗？
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4楼2014-12-02 15:38:09
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