Ab initio Hartree-Fock and post-Hartree-Fock studies of molecular structures and vibrational spectra of thioformaldehyde and its fluoro, chloro, and bromo derivatives

Jozef S. Kwiatkowski; Jerzy Leszczynski

doi:10.1021/j100111a021

Ab initio Hartree-Fock and post-Hartree-Fock studies of molecular structures and vibrational spectra of thioformaldehyde and its fluoro, chloro, and bromo derivatives

The Journal of Physical Chemistry ◽

10.1021/j100111a021 ◽

1993 ◽

Vol 97 (9) ◽

pp. 1845-1849 ◽

Cited By ~ 11

Author(s):

Jozef S. Kwiatkowski ◽

Jerzy Leszczynski

Keyword(s):

Ab Initio ◽

Vibrational Spectra ◽

Molecular Structures ◽

Hartree Fock

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Molecular structures and vibrational spectra of 2-, 3-and 4-ethylpyridines and 2-, 3-and 4-vinylpyridines by density functional theory and ab initio Hartree–Fock calculations

Indian Journal of Physics ◽

10.1007/s12648-012-0141-z ◽

2012 ◽

Vol 86 (10) ◽

pp. 859-869 ◽

Cited By ~ 5

Author(s):

Y. Sert ◽

F. Ucun ◽

M. Böyükata

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Molecular Structures ◽

Functional Theory ◽

Hartree Fock

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Molecular structures and vibrational spectra of selenoformaldehyde and its thio- and oxo-analogs by ab initio post-Hartree—Fock study

Chemical Physics Letters ◽

10.1016/0009-2614(92)85526-g ◽

1992 ◽

Vol 194 (3) ◽

pp. 157-161 ◽

Cited By ~ 13

Author(s):

Jerzy Leszczyński ◽

Józef S. Kwiatkowski ◽

Danuta Leszczyńska

Keyword(s):

Ab Initio ◽

Vibrational Spectra ◽

Molecular Structures ◽

Hartree Fock

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Ab initio Hartree—Fock and post-Hartree—Fock studies on molecular structures and vibrational spectra of formamide and formamidic acid

Journal of Molecular Structure ◽

10.1016/0022-2860(92)85020-h ◽

1992 ◽

Vol 270 ◽

pp. 67-86 ◽

Cited By ~ 19

Author(s):

Józef S. Kwiatkowski ◽

Jerzy Leszczyński

Keyword(s):

Ab Initio ◽

Vibrational Spectra ◽

Molecular Structures ◽

Hartree Fock

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ChemInform Abstract: Ab initio Hartree-Fock and Post-Hartree-Fock Studies of Molecular Structures and Vibrational Spectra of Thioformaldehyde and Its Fluoro, Chloro, and Bromo Derivatives.

ChemInform ◽

10.1002/chin.199325049 ◽

2010 ◽

Vol 24 (25) ◽

pp. no-no

Author(s):

J. S. KWIATKOWSKI ◽

J. LESZCZYNSKI

Keyword(s):

Ab Initio ◽

Vibrational Spectra ◽

Molecular Structures ◽

Hartree Fock

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The quantitative prediction and interpretation of vibrational spectra of organophosphorus compounds. 4. Ab initio post-Hartree-Fock study of molecular structures and vibrational spectra of phosphine oxide, phosphinous acid, and their thio analogs

The Journal of Physical Chemistry ◽

10.1021/j100195a023 ◽

1992 ◽

Vol 96 (16) ◽

pp. 6636-6640 ◽

Cited By ~ 21

Author(s):

Jozef S. Kwiatkowski ◽

Jerzy Leszczynski

Keyword(s):

Ab Initio ◽

Phosphine Oxide ◽

Vibrational Spectra ◽

Organophosphorus Compounds ◽

Molecular Structures ◽

Quantitative Prediction ◽

Phosphinous Acid ◽

Hartree Fock

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Ab initio Hartree–Fock and density functional theory study on molecular structures, energies, and vibrational frequencies of conformations of 2-hydroxy-3-nitropyridine and 3-hydroxy-2-nitropyridine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.07.047 ◽

2008 ◽

Vol 70 (3) ◽

pp. 524-531 ◽

Cited By ~ 19

Author(s):

Fatih Ucun ◽

Vesile Güçlü ◽

Adnan Sağlam

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hartree Fock

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Ab initio Hartree–Fock and density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one

Journal of Molecular Structure ◽

10.1016/j.molstruc.2010.07.022 ◽

2010 ◽

Vol 980 (1-3) ◽

pp. 230-244 ◽

Cited By ~ 25

Author(s):

İsa Sıdır ◽

Yadigar Gülseven Sıdır ◽

Erol Taşal ◽

Cemil Öğretir

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Conformational Stability ◽

Functional Theory ◽

Hartree Fock

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Molecular structure and vibrational spectra of 4-tert-butylpyridine by density functional theory and ab initio Hartree–Fock calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2003.08.136 ◽

2003 ◽

Vol 663 (1-3) ◽

pp. 127-134 ◽

Cited By ~ 3

Author(s):

M Kurt ◽

M Yurdakul ◽

Ş Yurdakul

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock

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Molecular structures and properties of phosphine selenide and selenophosphinous acid revealed by ab initio post-Hartree-Fock studies

The Journal of Physical Chemistry ◽

10.1021/j100109a019 ◽

1993 ◽

Vol 97 (7) ◽

pp. 1364-1367 ◽

Cited By ~ 3

Author(s):

Jerzy Leszczynski ◽

Jozef S. Kwiatkowski

Keyword(s):

Ab Initio ◽

Molecular Structures ◽

Phosphine Selenide ◽

Hartree Fock ◽

Structures And Properties

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Molecular structures and vibrational frequencies of 2-, 3- and 4-pyridine carboxaldehydes by ab initio Hartree–Fock and density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.08.005 ◽

2007 ◽

Vol 67 (2) ◽

pp. 465-471 ◽

Cited By ~ 16

Author(s):

Adnan Sağlam ◽

Fatih Ucun ◽

Vesile Güçlü

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Functional Theory ◽

Hartree Fock

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