Computational and Spectroscopic Studies of Carbon Disulfide

被引:3
|
作者
Adilina, Indri B. [1 ]
Aulia, Fauzan [1 ]
Fitriady, Muhammad A. [1 ]
Oemry, Ferensa [2 ]
Widjaya, Robert R. [1 ]
Parker, Stewart F. [3 ]
机构
[1] Indonesian Inst Sci, Res Ctr Chem, Banten 15314, Indonesia
[2] Indonesian Inst Sci, Res Ctr Phys, Banten 15314, Indonesia
[3] STFC Rutherford Appleton Lab, ISIS Facil, Didcot OX11 0QX, Oxon, England
来源
MOLECULES | 2020年 / 25卷 / 08期
基金
英国科学技术设施理事会;
关键词
carbon disulfide; inelastic neutron scattering; Raman spectroscopy; infrared spectroscopy; density functional theory; ABSOLUTE INFRARED INTENSITIES; INTERMOLECULAR MODES; RAMAN-SPECTRUM; 1ST PRINCIPLES; FIELD; CS2;
D O I
10.3390/molecules25081901
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
The vibrational spectroscopy of CS2 has been investigated many times in all three phases. However, there is still some ambiguity about the location of two of the modes in the solid state. The aim of this work was to locate all of the modes by inelastic neutron scattering (INS) spectroscopy, (which has no selection rules), and to use periodic density functional theory to provide a complete and unambiguous assignment of all the modes in the solid state. A comparison of the observed and calculated INS spectra shows generally good agreement. All four of the nu(2) bending mode components are calculated to fall within 14 cm(-1). Inspection of the spectrum shows that there are no bands close to the intense feature at 390 cm(-1) (assigned to nu(2)); this very strongly indicates that the Au mode is within the envelope of the 390 cm(-1) band. Based on a simulation of the band shape of the 390 cm(-1) feature, the most likely position of the optically forbidden component of the nu(2) bending mode is 393 +/- 2 cm(-1). The calculations show that the optically inactive Au translational mode is strongly dispersed, so it does not result in a single feature in the INS spectrum.
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页数:7
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