Fundamental vibrational frequencies of small polyatomic molecules from density-functional calculations and vibrational perturbation theory

Johannes Neugebauer; Bernd A. Hess

doi:10.1063/1.1561045

Fundamental vibrational frequencies of small polyatomic molecules from density-functional calculations and vibrational perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.1561045 ◽

2003 ◽

Vol 118 (16) ◽

pp. 7215 ◽

Cited By ~ 190

Author(s):

Johannes Neugebauer ◽

Bernd A. Hess

Keyword(s):

Perturbation Theory ◽

Density Functional Calculations ◽

Density Functional ◽

Vibrational Frequencies ◽

Polyatomic Molecules

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Modeling the Active Sites in Metalloenzymes. 3. Density Functional Calculations on Models for [Fe]-Hydrogenase: Structures and Vibrational Frequencies of the Observed Redox Forms and the Reaction Mechanism at the Diiron Active Center

Journal of the American Chemical Society ◽

10.1021/ja000116v ◽

2001 ◽

Vol 123 (16) ◽

pp. 3734-3742 ◽

Cited By ~ 102

Author(s):

Zexing Cao ◽

Michael B. Hall

Keyword(s):

Reaction Mechanism ◽

Active Center ◽

Density Functional Calculations ◽

Active Sites ◽

Density Functional ◽

Vibrational Frequencies ◽

Redox Forms

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Resonance Raman spectra of uracil based on Kramers–Kronig relations using time-dependent density functional calculations and multireference perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.1697371 ◽

2004 ◽

Vol 120 (24) ◽

pp. 11564-11577 ◽

Cited By ~ 62

Author(s):

Johannes Neugebauer ◽

Bernd A. Hess

Keyword(s):

Perturbation Theory ◽

Raman Spectra ◽

Density Functional Calculations ◽

Density Functional ◽

Resonance Raman ◽

Time Dependent ◽

Multireference Perturbation Theory ◽

Resonance Raman Spectra ◽

Dependent Density

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Basis‐set‐free local density‐functional calculations of geometries of polyatomic molecules

The Journal of Chemical Physics ◽

10.1063/1.466134 ◽

1993 ◽

Vol 99 (5) ◽

pp. 3898-3905 ◽

Cited By ~ 125

Author(s):

Ross M. Dickson ◽

Axel D. Becke

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Local Density ◽

Polyatomic Molecules ◽

Basis Set ◽

Local Density Functional

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Density functional calculations for predicting structures and vibrational frequencies of aluminum chloride-fluoride complexes

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(94)03842-9 ◽

1995 ◽

Vol 330 (1-3) ◽

pp. 217-222 ◽

Cited By ~ 2

Author(s):

Frédéric Bouyer ◽

Gérard Picard ◽

Jean-Jacques Legendre

Keyword(s):

Aluminum Chloride ◽

Density Functional Calculations ◽

Density Functional ◽

Vibrational Frequencies ◽

Fluoride Complexes

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Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations

The Journal of Chemical Physics ◽

10.1063/1.2135288 ◽

2005 ◽

Vol 123 (21) ◽

pp. 214103 ◽

Cited By ~ 377

Author(s):

Alston J. Misquitta ◽

Rafał Podeszwa ◽

Bogumił Jeziorski ◽

Krzysztof Szalewicz

Keyword(s):

Perturbation Theory ◽

Density Functional Calculations ◽

Density Functional ◽

Time Dependent ◽

Intermolecular Potentials ◽

Dependent Density

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Temperature Dynamics for Low-Frequency Raman Spectra of Progesterone, 17α-Hydroxyprogesterone and Cortisone

Siberian Journal of Physics ◽

10.54362/1818-7919-2010-5-4-168-172 ◽

2010 ◽

Vol 5 (4) ◽

pp. 168-172

Author(s):

Оlga P. Cherkasova ◽

Vladimir A. Volodin ◽

Valentina A. Minaeva ◽

Boris F. Minaev ◽

Gleb V. Baryshnikov

Keyword(s):

Raman Spectra ◽

Density Functional Calculations ◽

Density Functional ◽

Low Frequency ◽

Vibrational Frequencies ◽

Frequency Region ◽

Spectral Features ◽

Temperature Dynamics

The Raman spectra of progesterone, 17α-hydroxyprogesterone and cortisone in the low-frequency region are studied. Several intense spectral features demonstrate clear temperature dynamics in the range of 83 K. Assignment of vibrational frequencies is performed with the use of density functional calculations at the B3LYP/6-31G(d,p) level. The observed spectral features are assigned to vibrations of the whole skeleton including substituents at the С 17 atom

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?Vibrational frequencies of CO adsorbed on silica-supported Mo atoms from density functional calculations?: a re-interpretation of results reported by N. L�pez, F. Illas, G. Pacchioni

Journal of Molecular Catalysis A Chemical ◽

10.1016/j.molcata.2003.12.013 ◽

2004 ◽

Vol 214 (2) ◽

pp. 249-251

Author(s):

J BRITO

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Vibrational Frequencies ◽

Interpretation Of Results

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Density Functional Calculations of Structures, Vibrational Frequencies, and Normal Modes oftrans- andcis-Azobenzene

The Journal of Physical Chemistry A ◽

10.1021/jp970312x ◽

1997 ◽

Vol 101 (30) ◽

pp. 5555-5566 ◽

Cited By ~ 122

Author(s):

Nandita Biswas ◽

Siva Umapathy

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Normal Modes ◽

Vibrational Frequencies

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Density Functional Calculations, Structure, and Vibrational Frequencies of 2-Cyclopenten-1-one in Its S0, S1(n,π), T1(n,π), and T2(π,π*) States†

The Journal of Physical Chemistry A ◽

10.1021/jp030444s ◽

2003 ◽

Vol 107 (49) ◽

pp. 10655-10659 ◽

Cited By ~ 7

Author(s):

Jaebum Choo ◽

Sunghwan Kim ◽

Stephen Drucker ◽

Jaan Laane

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Vibrational Frequencies

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Density functional calculations on the structure, vibrational frequencies and normal modes of 7-Azaindole

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2005.09.019 ◽

2006 ◽

Vol 64 (4) ◽

pp. 1083-1087 ◽

Cited By ~ 37

Author(s):

B. Karthikeyan

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Normal Modes ◽

Vibrational Frequencies

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Fundamental vibrational frequencies of small polyatomic molecules from density-functional calculations and vibrational perturbation theory

Modeling the Active Sites in Metalloenzymes. 3. Density Functional Calculations on Models for [Fe]-Hydrogenase: Structures and Vibrational Frequencies of the Observed Redox Forms and the Reaction Mechanism at the Diiron Active Center

Resonance Raman spectra of uracil based on Kramers–Kronig relations using time-dependent density functional calculations and multireference perturbation theory

Basis‐set‐free local density‐functional calculations of geometries of polyatomic molecules

Density functional calculations for predicting structures and vibrational frequencies of aluminum chloride-fluoride complexes

Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations

Temperature Dynamics for Low-Frequency Raman Spectra of Progesterone, 17α-Hydroxyprogesterone and Cortisone

?Vibrational frequencies of CO adsorbed on silica-supported Mo atoms from density functional calculations?: a re-interpretation of results reported by N. L�pez, F. Illas, G. Pacchioni

Density Functional Calculations of Structures, Vibrational Frequencies, and Normal Modes oftrans- andcis-Azobenzene

Density Functional Calculations, Structure, and Vibrational Frequencies of 2-Cyclopenten-1-one in Its S0, S1(n,π*), T1(n,π*), and T2(π,π*) States†

Density functional calculations on the structure, vibrational frequencies and normal modes of 7-Azaindole

Density Functional Calculations, Structure, and Vibrational Frequencies of 2-Cyclopenten-1-one in Its S0, S1(n,π), T1(n,π), and T2(π,π*) States†