Ab initio quantum mechanical prediction of the vibrational frequencies of the hexathiometadiphosphate anion P2S62-

Mapping Intimacies ◽

10.1117/12.56429 ◽

1992 ◽

Author(s):

Martin Ystenes ◽

Wolfgang Brockner ◽

Frank Menzel

Keyword(s):

Ab Initio ◽

Vibrational Frequencies ◽

Quantum Mechanical ◽

Mechanical Prediction

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Quantum-Mechanical Prediction of the Averaged Structure, Anharmonic Vibrational Frequencies, and Intensities of the H2O···trans-HONO Complex and Comparison with the Experiment

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.7b06517 ◽

2017 ◽

Vol 121 (38) ◽

pp. 7255-7260

Author(s):

V. P. Bulychev ◽

M. V. Buturlimova ◽

K. G. Tokhadze

Keyword(s):

Vibrational Frequencies ◽

Quantum Mechanical ◽

Mechanical Prediction

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ChemInform Abstract: Vibrational Spectra and ab initio Quantum Mechanical Calculation of Energy, Geometry and Vibrational Frequencies of the Oxothiophosphate Ions PO3S3-, PO2S3- 2 and POS3- 3

10.1002/chin.199429022 ◽

2010 ◽

Vol 25 (29) ◽

pp. no-no

Author(s):

W. BROCKNER ◽

B. JENDRZOK ◽

F. MENZEL ◽

V. R. JENSEN ◽

M. YSTENES

Keyword(s):

Ab Initio ◽

Vibrational Spectra ◽

Vibrational Frequencies ◽

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Mechanical Calculation

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The quality of ab initio quantum mechanical prediction of vibrational transition dipole directions and infrared intensities

Journal of Molecular Structure ◽

10.1016/s0022-2860(96)09659-7 ◽

1997 ◽

Vol 410-411 ◽

pp. 331-337

Author(s):

Gábor Keresztury ◽

Béla Paizs

Keyword(s):

Ab Initio ◽

Quantum Mechanical ◽

Vibrational Transition ◽

Transition Dipole ◽

Infrared Intensities ◽

Mechanical Prediction

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Ab Initio Quantum Mechanical Studies of 1,2-, 1,3-Dioxetanes and 1,3-Cyclodisiloxane; Energetics, Molecular Structures, Vibrational Frequencies

Journal of the Korean Chemical Society ◽

10.5012/jkcs.2003.47.4.325 ◽

2003 ◽

Vol 47 (4) ◽

pp. 325-333 ◽

Author(s):

Choi Kun-Sik Choi ◽

Seung-Joon Kim

Keyword(s):

Ab Initio ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Quantum Mechanical ◽

Mechanical Studies

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Ab initio quantum mechanical calculation of vibrational frequencies, infrared intensities and equilibrium geometry of the allyl radical

Spectrochimica Acta Part A Molecular Spectroscopy ◽

10.1016/0584-8539(93)80009-y ◽

1990 ◽

Vol 46 (1) ◽

pp. 47-49 ◽

Author(s):

Espen Fjogstad ◽

Martin Ystenes

Keyword(s):

Ab Initio ◽

Vibrational Frequencies ◽

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Equilibrium Geometry ◽

Mechanical Calculation ◽

Allyl Radical ◽

Infrared Intensities

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Vibrational spectra and ab initio quantum mechanical calculation of energy, geometry and vibrational frequencies of the oxothiophosphate ions PO3S3−, PO2S3−2 and POS3−3

Journal of Molecular Structure ◽

10.1016/0022-2860(93)07931-l ◽

1994 ◽

Vol 319 ◽

pp. 85-100 ◽

Author(s):

Wolfgang Brockner ◽

Birgit Jendrzok ◽

Frank Menzel ◽

Vidar Remi Jensen ◽

Martin Ystenes

Keyword(s):

Ab Initio ◽

Vibrational Spectra ◽

Vibrational Frequencies ◽

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Mechanical Calculation

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Ab initio quantum mechanical calculations of energy, geometry, vibrational frequencies and IR intensities of tetraphosphorus tetrasulphide, α-P4S4(D2d), and vibrational analysis of As4S4 and As4Se4

Spectrochimica Acta Part A Molecular Spectroscopy ◽

10.1016/0584-8539(94)80050-2 ◽

1994 ◽

Vol 50 (2) ◽

pp. 225-231 ◽

Author(s):

Martin Ystenes ◽

Frank Menzel ◽

Wolfgang Brockner

Keyword(s):

Ab Initio ◽

Vibrational Analysis ◽

Vibrational Frequencies ◽

Quantum Mechanical ◽

Quantum Mechanical Calculations ◽

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Canastanes: Ab Initio Quantum Mechanical Prediction of New Curved Polynuclear Aromatic Hydrocarbon Motif

Journal of the American Chemical Society ◽

10.1021/ja983744+ ◽

1999 ◽

Vol 121 (22) ◽

pp. 5332-5333 ◽

Author(s):

Kim K. Baldridge ◽

Jay S. Siegel

Keyword(s):

Aromatic Hydrocarbon ◽

Ab Initio ◽

Quantum Mechanical ◽

Polynuclear Aromatic Hydrocarbon ◽

Mechanical Prediction

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Ab Initio Quantum Mechanical Investigation of H2(An+1X2n)H2(A=C or Si, X=O or S, n = 1-2)]; Energetics, Molecular Structures, and Vibrational Frequencies

Bulletin of the Korean Chemical Society ◽

10.5012/bkcs.2005.26.1.119 ◽

2005 ◽

Vol 26 (1) ◽

pp. 119-126 ◽

Keyword(s):

Ab Initio ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Quantum Mechanical ◽

Mechanical Investigation

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SCF ab initio quantum mechanical calculation of equilibrium geometry, vibrational frequencies and infrared intensities for the thiophosphate ions PS3− and PS43−

Vibrational Spectroscopy ◽

10.1016/0924-2031(92)85005-l ◽

1992 ◽

Vol 3 (4) ◽

pp. 285-290 ◽

Author(s):

Martin Ystenes ◽

Wolfgang Brockner ◽

Frank Menzel

Keyword(s):

Ab Initio ◽

Vibrational Frequencies ◽

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Equilibrium Geometry ◽

Mechanical Calculation ◽

Infrared Intensities

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