INFRARED SPECTRA OF NaF AND KF

1964 ◽  
Vol 42 (1) ◽  
pp. 43-52 ◽  
Author(s):  
R. K. Ritchie ◽  
H. Lew
Keyword(s):  
Infrared Spectra ◽  
Internuclear Distance ◽  
Molecular Beam ◽  
Rotational Constant ◽  
Vibrational Frequencies ◽  
Vibrational Constants

The vibrational constants of NaF and KF, derived from their infrared spectra, are:[Formula: see text]The vibrational frequencies of RbF and CsF, obtained by extrapolation, are:[Formula: see text]The rotational constant Be and the internuclear distance of KF, previously obtained by molecular beam methods, have been revised slightly as a consequence of the new data.

Structures, vibrational frequencies, and infrared spectra of the hexa-hydrated benzene clusters

2000 ◽  
Vol 113 (15) ◽  
pp. 6160-6168 ◽  
Author(s):  
Jin Yong Lee ◽  
Jongseob Kim ◽  
Han Myoung Lee ◽  
P. Tarakeshwar ◽  
Kwang S. Kim
Keyword(s):  
Infrared Spectra ◽  
Vibrational Frequencies

scholarly journals Applying ab initio Calculations to Theoretically Investigate the Electronic Structure of the Calcium Sulfide Molecule CaS

2018 ◽  
Vol 13 (1) ◽  
pp. 1
Author(s):  
Hanan Hijazi ◽  
Mahmoud Korek
Keyword(s):  
Ab Initio ◽  
Internuclear Distance ◽  
Ground State ◽  
Dipole Moments ◽  
Electronic States ◽  
Rotational Constant ◽  
Electronic Energy ◽  
Spectroscopic Constants ◽  
Calcium Sulfide ◽  
Complete Active Space

Using the graphical user interface GABEDIT and the computational chemistry software MOLPRO, the ab initio calculation method has been applied to explore 25 low-lying singlet and triplet electronic states, including the X1Σ+ ground state, of the calcium sulfide molecule CaS in the 2s+1Λ± representation. The multi-reference configuration interaction with Davidson correction (MRCI+Q) and the complete active space self-consistent field (CASSCF) calculations were performed to obtain the potential energy curves in terms of the internuclear distance R. The permanent dipole moments μe of these low-lying electronic states of CaS have been investigated, in addition to the corresponding spectroscopic constants (including the electronic energy with respect to the ground state Te, the equilibrium internuclear distance Re, the harmonic vibrational frequency ωe, the rotational constant Be, and the equilibrium dissociation energy De). In the present work, 19 new singlet and triplet CaS electronic states were investigated for the first time. In addition, it is noticeable that the current results and those already available in literature are in good agreement.

Analysis of Torsion in a Three-Top Molecule. Torsional Barrier and Moment of Inertia of Trimethyl Ethynyl Germane

1996 ◽  
Vol 51 (4) ◽  
pp. 299-305 ◽  
Author(s):  
K. Voges ◽  
J. Gripp ◽  
H. Hartwig ◽  
H. Dreizler
Keyword(s):  
Internal Rotation ◽  
Ground State ◽  
Molecular Beam ◽  
Rotational Constant ◽  
Rotational Transition ◽  
Microwave Spectroscopy ◽  
Rotational Spectrum ◽  
Molecular Symmetry ◽  
Torsional Barrier ◽  
Symmetry Species

Internal rotation effects for a large number of molecules containing one or two symmetric internal rotors have been investigated using microwave spectroscopy. The high resolution of molecular beam Fourier transform microwave spectroscopy revealed now the internal rotation fine structure in the rotational spectrum of trimethyl ethynyl germane, (CH3)3GeC=CH. After assigning the rotational transition J = 1 → 0 in the vibrational and torsional ground state to the symmetry species of the molecular symmetry group G162 , the torsional barrier V3 and the rotational constant B0 could be determined to (4.5±0.2) kJ/mol and (1823.370±0.010) MHz, respectively.

Far infrared and Raman spectra of some crystalline halomercurate(II) complexes

1966 ◽  
Vol 19 (9) ◽  
pp. 1603 ◽  
Author(s):  
GB Deacon ◽  
JHS Green ◽  
W Kynaston
Keyword(s):  
Raman Spectra ◽  
Infrared Spectra ◽  
Far Infrared ◽  
Vibrational Frequencies ◽  
Infrared And Raman Spectra

The infrared spectra (500-40 cm-1) of crystalline (Me4N)2HgCl4, Me4NHgCl3, and (Et4As)2HgI4, and the Raman spectra of the first two compounds, have been recorded. Assignments of the vibrational frequencies are made and discussed in relation to the structure of the anions.

New vibrational constants for pyridine from low-temperature and high-resolution infrared spectra

1986 ◽  
Vol 90 (4) ◽  
pp. 592-597 ◽  
Author(s):  
Valerie A. Walters ◽  
Deanne L. Snavely ◽  
Steven D. Colson ◽  
Kenneth B. Wiberg ◽  
Koon N. Wong
Keyword(s):  
High Resolution ◽  
Low Temperature ◽  
Infrared Spectra ◽  
Vibrational Constants

INFRARED SPECTRA OF XANTHATE COMPOUNDS: II. ASSIGNMENT OF VIBRATIONAL FREQUENCIES

1961 ◽  
Vol 39 (4) ◽  
pp. 745-754 ◽  
Author(s):  
L. H. Little ◽  
G. W. Poling ◽  
J. Leja
Keyword(s):  
Chain Length ◽  
Infrared Spectra ◽  
Alkali Metals ◽  
Hydrocarbon Chain ◽  
Vibrational Frequencies ◽  
Vibrational Modes ◽  
Metal Atoms ◽  
Copper And Zinc ◽  
Hydrocarbon Chain Length ◽  
Stretching Vibrations

Discrepant interpretations regarding the frequency of the C=S stretching mode are reviewed and assignments of frequencies for the vibrational modes of the xanthate group, [Formula: see text] are presented.A band at 1020–1070 cm−1 is assigned to the C=S stretching mode. Bands at 1200 cm−1 and 1110–1140 cm−1 are ascribed to the stretching vibrations of the C—O—C linkage.The effects of the alkyl hydrocarbon chain length and of metal atoms (alkali metals, copper, and zinc) in displacing some of the frequencies are recorded.

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