Ab initio spectroscopy of water under electric fields

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

Computer Physics Communications ◽

10.1016/j.cpc.2021.108175 ◽

2022 ◽

Vol 270 ◽

pp. 108175

Author(s):

Subodh S. Khire ◽

Nityananda Sahu ◽

Shridhar R. Gadre

Keyword(s):

Ab Initio ◽

Raman Spectra ◽

Ir And Raman Spectra ◽

Large Molecules ◽

Ir And Raman

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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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Electric Fields in Electronic Structure Calculations: Electric Polarizabilities and IR and Raman Spectra from First Principles

physica status solidi (b) ◽

10.1002/(sici)1521-3951(200001)217:1<293::aid-pssb293>3.0.co;2-n ◽

2000 ◽

Vol 217 (1) ◽

pp. 293-310 ◽

Cited By ~ 15

Author(s):

K. Jackson

Keyword(s):

Electronic Structure ◽

Raman Spectra ◽

Electric Fields ◽

First Principles ◽

Electronic Structure Calculations ◽

Ir And Raman Spectra ◽

Electric Polarizabilities ◽

Ir And Raman ◽

Structure Calculations

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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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