Ab initio calculation of 1H, 17O, 27Al and 29Si NMR parameters, vibrational frequencies and bonding energetics in hydrous silica and Na-aluminosilicate glasses

J.D. Kubicki; D.G. Sykes

doi:10.1016/j.gca.2004.03.027

Ab initio calculation of 1H, 17O, 27Al and 29Si NMR parameters, vibrational frequencies and bonding energetics in hydrous silica and Na-aluminosilicate glasses

Geochimica et Cosmochimica Acta ◽

10.1016/j.gca.2004.03.027 ◽

2004 ◽

Vol 68 (19) ◽

pp. 3909-3918 ◽

Cited By ~ 16

Author(s):

J.D. Kubicki ◽

D.G. Sykes

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Vibrational Frequencies ◽

29Si Nmr ◽

Nmr Parameters ◽

Aluminosilicate Glasses ◽

Hydrous Silica

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An ab initio calculation of 17O and 29Si NMR parameters for SiO2 polymorphs

Solid State Nuclear Magnetic Resonance ◽

10.1016/s0926-2040(00)00075-8 ◽

2000 ◽

Vol 16 (4) ◽

pp. 245-259 ◽

Cited By ~ 33

Author(s):

Xianyu Xue ◽

Masami Kanzaki

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

29Si Nmr ◽

Nmr Parameters ◽

Sio2 Polymorphs

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Ab initio calculation of vibrational frequencies of Ge0.25S0.75−yIy glass

Journal of Non-Crystalline Solids ◽

10.1016/j.jnoncrysol.2005.01.041 ◽

2005 ◽

Vol 351 (6-7) ◽

pp. 489-494 ◽

Cited By ~ 9

Author(s):

V. Radhika Devi ◽

M. Bindu Madhavi ◽

E.L. Srihari ◽

Keshav N. Shrivastava ◽

Punit Boolchand

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Vibrational Frequencies

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An ab initio calculation of the force field and vibrational frequencies of H2 CNH

Chemical Physics Letters ◽

10.1016/0009-2614(74)85096-7 ◽

1974 ◽

Vol 29 (4) ◽

pp. 580-584 ◽

Cited By ~ 35

Author(s):

P. Botschwina

Keyword(s):

Force Field ◽

Ab Initio ◽

Ab Initio Calculation ◽

Vibrational Frequencies

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Ab Initio Calculation of Amide Carbonyl Stretch Vibrational Frequencies in Solution with Modified Basis Sets. 1.N-Methyl Acetamide

The Journal of Physical Chemistry A ◽

10.1021/jp013203y ◽

2001 ◽

Vol 105 (48) ◽

pp. 10922-10928 ◽

Cited By ~ 110

Author(s):

Jan Kubelka ◽

Timothy A. Keiderling

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Vibrational Frequencies ◽

Basis Sets ◽

Amide Carbonyl

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Ab initio calculation of geometry and vibrational frequencies of the isovalence-electronic tetrahedral species XCl4ε and YBr4ε {X = K, Ca, Ga-Kr; Y = Ne-Ca, Ga-Kr}

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/0584-8539(94)00140-7 ◽

1995 ◽

Vol 51 (4) ◽

pp. 699-707 ◽

Cited By ~ 4

Author(s):

Beate K. Ehrhardt ◽

Martin Ystenes

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Vibrational Frequencies

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Ab initio Calculation of the17O and1H NMR Parameters for Various OH Groups: Implications to the Speciation and Dynamics of Dissolved Water in Silicate Glasses

The Journal of Physical Chemistry B ◽

10.1021/jp0040751 ◽

2001 ◽

Vol 105 (17) ◽

pp. 3422-3434 ◽

Cited By ~ 29

Author(s):

Xianyu Xue ◽

Masami Kanzaki

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Silicate Glasses ◽

Oh Groups ◽

Nmr Parameters

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Ab initio calculation of the vibrational frequencies and the equilibrium geometry of SiH3+

The Journal of Chemical Physics ◽

10.1063/1.461858 ◽

1992 ◽

Vol 96 (5) ◽

pp. 4044-4045 ◽

Cited By ~ 6

Author(s):

Peter Botschwina ◽

Melanie Oswald

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Vibrational Frequencies ◽

Equilibrium Geometry

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Ab initio Calculation of the geametry and vibrational frequencies of the isoelectronic tetrahedral species XCLϵ4 and XSϵ4(X = Ne-Ar) with extented and minimal basis sets

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(94)80182-7 ◽

1994 ◽

Vol 303 ◽

pp. 155-162 ◽

Cited By ~ 7

Author(s):

Martin Ystenes ◽

Beate K. Ehrhardt

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Vibrational Frequencies ◽

Basis Sets ◽

Minimal Basis

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Ab initio calculation of vibrational frequencies of GexSe1−x glass

Journal of Non-Crystalline Solids ◽

10.1016/j.jnoncrysol.2007.08.053 ◽

2008 ◽

Vol 354 (15-16) ◽

pp. 1744-1750 ◽

Cited By ~ 12

Author(s):

Nor Aiyyuhal Jemali ◽

Hasan Abu Kassim ◽

V. Radhika Devi ◽

Keshav N. Shrivastava

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Vibrational Frequencies

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Ab initio calculation of harmonic vibrational frequencies and intensities of molecules containing atoms of the third period of the periodic table. I. hydrogen sulfide and sulfur dioxide

International Journal of Quantum Chemistry ◽

10.1002/qua.560360823 ◽

2009 ◽

Vol 36 (S23) ◽

pp. 187-197

Author(s):

John E. Bloor

Keyword(s):

Hydrogen Sulfide ◽

Sulfur Dioxide ◽

Ab Initio ◽

Periodic Table ◽

Ab Initio Calculation ◽

Vibrational Frequencies ◽

The Third

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