MTASpec software for calculating the vibrational IR and Raman spectra of large molecules at ab initio level

IR and Raman spectra of bulk liquid water under intense electric fields reveal the contraction of both spectra and the onset of a novel high-frequency librational mode band. Moreover, the water structure evolves toward “ice-like” arrangements.

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ChemInform Abstract: Spectra and Structure of Organophosphorus Compounds. Part 49. Microwave, IR, and Raman Spectra, Electric Dipole Moment, Molecular Structure, and ab initio Calculations of Dimethylphosphonothioic Fluoride.

ChemInform ◽

10.1002/chin.199515048 ◽

2010 ◽

Vol 26 (15) ◽

pp. no-no

Author(s):

K. K. CHATTERJEE ◽

J. R. DURIG

Keyword(s):

Molecular Structure ◽

Dipole Moment ◽

Ab Initio Calculations ◽

Ab Initio ◽

Raman Spectra ◽

Electric Dipole Moment ◽

Electric Dipole ◽

Organophosphorus Compounds ◽

Ir And Raman Spectra ◽

Ir And Raman

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FT-IR and Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometries and atomic charges of uracil and 5-methyluracil (thymine)

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.08.060 ◽

2015 ◽

Vol 137 ◽

pp. 625-640 ◽

Cited By ~ 16

Author(s):

J.S. Singh

Keyword(s):

Ab Initio ◽

Raman Spectra ◽

Vibrational Spectra ◽

Density Functional ◽

Ir And Raman Spectra ◽

Atomic Charges ◽

Ft Ir ◽

Ir And Raman ◽

Density Functional Computations

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Spectra and structure of organophosphorus compounds. LI. IR and Raman spectra, conformational stability, barriers to internal rotation, vibrational assignment, and ab initio calculations of n-propylphosphine

Journal of Molecular Structure ◽

10.1016/0022-2860(94)08354-1 ◽

1994 ◽

Vol 327 (1) ◽

pp. 23-53 ◽

Cited By ~ 7

Author(s):

J.R. Durig ◽

T.K. Gounev ◽

M.S. Lee ◽

T.S. Little

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Internal Rotation ◽

Raman Spectra ◽

Organophosphorus Compounds ◽

Conformational Stability ◽

Ir And Raman Spectra ◽

Vibrational Assignment ◽

Barriers To Internal Rotation ◽

Ir And Raman

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ChemInform Abstract: IR and Raman Spectra, Conformational Stability, Barriers to Internal Rotation, ab initio Calculations, r0 Structure, and Vibrational Assignment for Methyl Vinyl Silane

ChemInform ◽

10.1002/chin.199122178 ◽

2010 ◽

Vol 22 (22) ◽

pp. no-no

Author(s):

J. R. DURIG ◽

J. F. SULLIVAN ◽

M. A. QTAITAT

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Internal Rotation ◽

Raman Spectra ◽

Conformational Stability ◽

Ir And Raman Spectra ◽

Vibrational Assignment ◽

Methyl Vinyl ◽

Vinyl Silane ◽

Ir And Raman

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Spectra and structure of phosphorus-boron compounds—XXVII. Low-resolution microwave, IR and Raman spectra, conformational stability, ab initio calculations, vibrational assignment and normal coordinate calculations for (chloromethyl)difluorophosphine borane

Spectrochimica Acta Part A Molecular Spectroscopy ◽

10.1016/s0584-8539(09)91003-0 ◽

1993 ◽

Vol 49 (13-14) ◽

pp. 1833-1871 ◽

Cited By ~ 6

Author(s):

B.J. van der Veken ◽

R.S. Sanders ◽

R.J. Harlan ◽

J.R. Durig

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Raman Spectra ◽

Conformational Stability ◽

Ir And Raman Spectra ◽

Vibrational Assignment ◽

Low Resolution ◽

Boron Compounds ◽

Normal Coordinate ◽

Ir And Raman

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ChemInform Abstract: Microwave, IR, and Raman Spectra, Conformational Stability, Barriers to Internal Rotation, ab initio Calculations, and Vibrational Assignment of 3-Fluoro-2-methylpropene.

ChemInform ◽

10.1002/chin.199130043 ◽

2010 ◽

Vol 22 (30) ◽

pp. no-no

Author(s):

J. R. DURIG ◽

H. Z. QIU ◽

D. T. DURIG ◽

M. ZHEN ◽

T. S. LITTLE

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Internal Rotation ◽

Raman Spectra ◽

Conformational Stability ◽

Ir And Raman Spectra ◽

Vibrational Assignment ◽

Barriers To Internal Rotation ◽

Ir And Raman

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Vibrational spectra of monothiocarbamates-II. IR and Raman spectra, vibrational assignment, conformational analysis and ab initio calculations of S-methyl-N,N-dimethylthiocarbamate

Spectrochimica Acta Part A Molecular Spectroscopy ◽

10.1016/s0584-8539(09)91012-1 ◽

1993 ◽

Vol 49 (13-14) ◽

pp. 2007-2026 ◽

Cited By ~ 732

Author(s):

G. Keresztury ◽

S. Holly ◽

G. Besenyei ◽

J. Varga ◽

Aiying Wang ◽

...

Keyword(s):

Conformational Analysis ◽

Ab Initio Calculations ◽

Ab Initio ◽

Raman Spectra ◽

Vibrational Spectra ◽

Ir And Raman Spectra ◽

Vibrational Assignment ◽

Ir And Raman

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Spectra and structure of small ring compounds—LXL. IR and Raman spectra, vibrational assignment, conformational stability and ab initio calculations of cyclopropylmethylsilane

Spectrochimica Acta Part A Molecular Spectroscopy ◽

10.1016/s0584-8539(09)91006-6 ◽

1993 ◽

Vol 49 (13-14) ◽

pp. 1913-1933 ◽

Cited By ~ 14

Author(s):

T.S. Little ◽

Xiang Zhu ◽

Aiying Wang ◽

J.R. Durig ◽

M. Dakkouri ◽

...

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Raman Spectra ◽

Conformational Stability ◽

Ir And Raman Spectra ◽

Small Ring ◽

Vibrational Assignment ◽

Ring Compounds ◽

Ir And Raman

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Структура и динамика решетки тетрагональных германатов R-=SUB=-2-=/SUB=-Ge-=SUB=-2-=/SUB=-O-=SUB=-7-=/SUB=- (R=Tb-Lu, Y): ab initio расчет

Физика твердого тела ◽

10.21883/ftt.2021.06.50943.030 ◽

2021 ◽

Vol 63 (6) ◽

pp. 797

Author(s):

В.С. Рюмшин ◽

В.А. Чернышев

Keyword(s):

Ab Initio ◽

Raman Spectra ◽

Ab Initio Calculation ◽

Density Functional ◽

Ir And Raman Spectra ◽

Displacement Vectors ◽

Raman Modes ◽

Degree Of Participation ◽

First Time ◽

Ir And Raman

Within the framework of density functional theory, an ab initio calculation was carried out to study the crystal structure, phonon spectrum and elastic constants of a series of rare-earth germanates, including yttrium germanate R2Ge2O7 (R = Tb-Lu, Y) with tetragonal structure. The frequencies and types of fundamental vibrations as well as the intensities of the IR and Raman modes were determined. The degree of participation of ions in each mode was determined from the analysis of the displacement vectors obtained from the ab initio calculation. The calculations were performed for the first time. The corresponding experimental data for the entire series, with the exception of the IR and Raman spectra of yttrium germanate, are absent. The calculations made it possible to interpret and supplement available in the scientific articles results of measurements of the IR and Raman spectra of yttrium germanate Y2Ge2O7.

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