scholarly journals Analytic calculations of anharmonic infrared and Raman vibrational spectra

2016 ◽  
Vol 18 (5) ◽  
pp. 4201-4215 ◽  
Author(s):  
Yann Cornaton ◽  
Magnus Ringholm ◽  
Orian Louant ◽  
Kenneth Ruud
Keyword(s):  
Raman Spectra ◽  
Vibrational Spectra ◽  
Vibrational Frequencies ◽  
High Order ◽  
Molecular Properties ◽  
Infrared And Raman Spectra ◽  
Recursive Scheme ◽  
Raman Intensities ◽  
Derivatives Of ◽  
Ir And Raman

Using a recent recursive scheme for the calculation of high-order geometric derivatives of molecular properties, we present the first analytic calculations of infrared and Raman spectra including anharmonicity both in the vibrational frequencies and in the IR and Raman intensities.

Synthesis and vibrational spectra of some lead(II) halide adducts with O-, S-, and N-donor atom ligands

1976 ◽  
Vol 54 (21) ◽  
pp. 3430-3438 ◽  
Author(s):  
Ivor Wharf ◽  
Thor Gramstad ◽  
Ramesh Makhija ◽  
Mario Onyszchuk
Keyword(s):  
Raman Spectra ◽  
Vibrational Spectra ◽  
Vibrational Frequencies ◽  
Infrared And Raman Spectra ◽  
Donor Atom ◽  
Bidentate Ligands ◽  
Experimental Conditions ◽  
Monodentate Ligands

Lead(II) halides (PbX2 where X = Cl, Br, and I) formed five types of adducts with monodentate (L) and bidentate (LL) ligands: PbX2•L, PbX2•2L, 2PbX2•L, PbX2•LL, and PbX2•2LL, but not all halides and ligands produced each type. Monodentate ligands were dimethylsulphoxide, N,N-dimethylacetamide, N,N-dimethylthioacetamide, thioacetamide, 2,6-dimethyl-γ-pyrone, N-methyl-2-pyridone, N-methyl-2-pyrollidinone, thiourea, pyridine, piperidine, and aniline, while bidentate ligands were ethylenediamine, tetramethylethylenediamine, 1,10-phenanthroline, and 2,2′-bipyridine. Infrared and Raman spectra are reported together with ligand vibrational frequencies shifted by coordination. Under similar experimental conditions qualitative trends in acceptor and donor abilities appeared to be PbI2 > PbBr2 > PbCl2 and S-donors > O-donors, respectively.

Vibrational Spectra of the Hexacarbonyl Manganese(I) Cation

1974 ◽  
Vol 52 (2) ◽  
pp. 213-215 ◽  
Author(s):  
R. A. N. McLean
Keyword(s):  
Force Constant ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Vibrational Frequencies ◽  
Force Constants ◽  
Infrared And Raman Spectra

The infrared and Raman spectra of the hexacarbonylmanganese cation as Mn(CO)6+ PF6− were assigned by comparison with other hexacarbonyl species. The CO stretching force constants for Mn(CO)6+ and Re(CO)6+ as indicated by the CO stretching vibrational frequencies are not significantly different. However, the Mn—C force constant in Mn(CO)6+ is likely to be considerably less than the Cr—C force constant in Cr(CO)6, whereas Re(CO)6+ and W(CO)6 have similar values. It is postulated that, although Mn(CO)6+ has equal metal–carbon σ bonding to Re(CO)6+, the metal-carbon σ bonding is less for Mn(CO)6+.

Schwingungsspektren von Ag3PS4 und Cu3PS4 / Vibrational Spectra of Ag3PS4 and Cu3PS4

1983 ◽  
Vol 38 (1) ◽  
pp. 27-30 ◽  
Keyword(s):  
Crystal Field ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Far Infrared ◽  
Infrared Region ◽  
Vibrational Frequencies ◽  
Infrared And Raman Spectra

Abstract The infrared and Raman spectra of silver thiophosphate Ag3PS4 have been recorded. The observed frequencies are assigned on the basis of tetrahedral units by considering a splitting of the F2 modes by the crystal field. The vibrational frequencies of copper thiophosphate Cu3PS4 are completed for the far infrared region. For both title compounds DTA-data have been determined and interpreted.

The vibrational spectra of ClF2SbF6, BrF2SbF6, and ClO2SbF6

1970 ◽  
Vol 48 (21) ◽  
pp. 3456-3459 ◽  
Author(s):  
H. A. Carter ◽  
F. Aubke
Keyword(s):  
Strong Coupling ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Vibrational Frequencies ◽  
Vibrational Modes ◽  
Infrared And Raman Spectra

Infrared and Raman spectra of ClF2SbF6, BrF2SbF6, and ClO2SbF6 are reported. Vibrational frequencies for the BrF2+ cation are assigned. In all compounds various degrees of anion–cation interaction are found. The symmetry of the anion is reduced but no internal similarity between the three spectra is recognizable. In addition, strong coupling of vibrational modes for BrF2SbF6 is observed.

Vibrational spectra of aquadioxotetra; peroxodivanadates(V) M2[V2O2(O2)4(H2O)]·xH2O (M = N(CH3)4, Cs)

1990 ◽  
Vol 55 (6) ◽  
pp. 1485-1490 ◽  
Author(s):  
Peter Schwendt ◽  
Milan Sýkora
Keyword(s):  
Raman Spectra ◽  
Vibrational Spectra ◽  
Normal Coordinate Analysis ◽  
Force Constants ◽  
Infrared And Raman Spectra ◽  
Empirical Correlations ◽  
Normal Coordinate ◽  
Bond Lengths ◽  
Stretching Vibrations

The infrared and Raman spectra of M2[V2O2(O2)4(H2O)]·xH2O and M2[V2O2(O2)4(D2O)]·xD2O (M = N(CH3)4, Cs) were measured. In the region of the vanadium-oxygen stretching vibrations, the spectra were interpreted based on normal coordinate analysis, employing empirical correlations between the bond lengths and force constants.

Synthesis, crystal and molecular structure, and vibrational spectra of the complex (COOH)2•2H2O•18-crown-6

1986 ◽  
Vol 64 (1) ◽  
pp. 142-147 ◽  
Author(s):  
Suzanne Deguire ◽  
François Brisse ◽  
Jacques Ouellet ◽  
Rodrigue Savoie
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bonds ◽  
Oxalic Acid ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Crystal And Molecular Structure ◽  
Unit Cell ◽  
Infrared And Raman Spectra ◽  
O 18 ◽  
Stoichiometric Complex

A stoichiometric complex of formula (COOH)2•2H2O•18-crown-6 has been obtained from oxalic acid and the macrocyclic polyether 18-crown-6. The crystals of the complex have a monoclinic unit cell and belong to the P21/c space group. The components in the adduct are linked through hydrogen bonds in a polymer-like fashion: -crown–H2O–HOOCCOOH–OH2–crown–, where the oxalic acid molecules are present in two distinct disordered orientations. The infrared and Raman spectra of the complex are also reported and interpreted.

Schwingungsspektren und Kraftkonstanten der Hexacyano-Komplexe des Mangan(I), Technetium(I) und Rhenium(I) / Vibrational Spectra and Force Constants of the Hexacyano Complexes of Mangan(l), Technicium(I) and Rhenium(l)

1972 ◽  
Vol 27 (8-9) ◽  
pp. 1193-1196 ◽  
Author(s):  
W. Krasser ◽  
K. Schwochau
Keyword(s):  
Force Field ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Point Group ◽  
Force Constants ◽  
Irreducible Representations ◽  
Infrared And Raman Spectra ◽  
Valence Force ◽  
Valence Force Field ◽  
Complex Salts

The infrared and Raman spectra of the complex salts K5[Mn(CN)6], K5[Tc(CN)6] and K5[Re(CN)s] have been recorded in the range from 4000 to 40 cm-1. All expected fundamental vibrations have been observed and could be assigned to the irreducible representations of the sym­metry point group Oh . The calculation of the force constants is based on the concept of the generalized valence force field. The low CN-valence force constants indicate the relatively strong Π-bonding character of the metal carbon bond, which is especially pronounced for K5[Tc(CN)6).

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