Harmonic Force Fields and Vibrational Frequencies of Benzene, Dibenzene-Chromium, Benzene-Chromium Tricarbonyl, and Chromium-Hexacarbonyl. A Density Functional Study

Attila Berces; Tom Ziegler

doi:10.1021/j100101a025

Harmonic Force Fields and Vibrational Frequencies of Benzene, Dibenzene-Chromium, Benzene-Chromium Tricarbonyl, and Chromium-Hexacarbonyl. A Density Functional Study

The Journal of Physical Chemistry ◽

10.1021/j100101a025 ◽

1994 ◽

Vol 98 (50) ◽

pp. 13233-13242 ◽

Cited By ~ 31

Author(s):

Attila Berces ◽

Tom Ziegler

Keyword(s):

Density Functional ◽

Force Fields ◽

Vibrational Frequencies ◽

Functional Study ◽

Harmonic Force ◽

Density Functional Study ◽

Chromium Tricarbonyl ◽

Chromium Hexacarbonyl

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Structures and harmonic force fields of 1,4-naphthoquinone and naphthalene: A density functional study

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(95)04390-x ◽

1996 ◽

Vol 362 (1) ◽

pp. 7-21 ◽

Cited By ~ 11

Author(s):

Marco Nonella

Keyword(s):

Density Functional ◽

Force Fields ◽

Functional Study ◽

Harmonic Force ◽

Density Functional Study

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Density functional study of the harmonic force fields of cyclopentadienyl anion, cyclopentadienyl lithium, and ferrocene

The Journal of Physical Chemistry ◽

10.1021/j100057a010 ◽

1994 ◽

Vol 98 (6) ◽

pp. 1584-1595 ◽

Cited By ~ 59

Author(s):

Attila Berces ◽

Tom Ziegler ◽

Liangyou Fan

Keyword(s):

Density Functional ◽

Force Fields ◽

Functional Study ◽

Harmonic Force ◽

Density Functional Study ◽

Cyclopentadienyl Anion

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Structure, Energetics, and Force Fields of the Cyclic Formamide Dimer: MP2, Hartree-Fock, and Density Functional Study

The Journal of Physical Chemistry ◽

10.1021/j100016a026 ◽

1995 ◽

Vol 99 (16) ◽

pp. 5899-5908 ◽

Cited By ~ 46

Author(s):

Jan Florian ◽

Benny G. Johnson

Keyword(s):

Density Functional ◽

Force Fields ◽

Functional Study ◽

Density Functional Study ◽

Hartree Fock

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A density functional study of vibrational frequencies of diphenylbutadiene in the ground and transient states

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00187-0 ◽

1998 ◽

Vol 453 (1-3) ◽

pp. 107-117 ◽

Cited By ~ 4

Author(s):

T Kamisuki ◽

C Hirose

Keyword(s):

Density Functional ◽

Vibrational Frequencies ◽

Functional Study ◽

Density Functional Study ◽

Transient States

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The harmonic force field of benzene. A local density functional study

The Journal of Chemical Physics ◽

10.1063/1.464983 ◽

1993 ◽

Vol 98 (6) ◽

pp. 4793-4804 ◽

Cited By ~ 70

Author(s):

Attila Bérces ◽

Tom Ziegler

Keyword(s):

Force Field ◽

Density Functional ◽

Local Density ◽

Functional Study ◽

Harmonic Force ◽

Density Functional Study ◽

Local Density Functional

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Density functional study of the vibrational frequencies of α-Keggin heteropolyanions

Chemical Physics ◽

10.1016/s0301-0104(02)00978-3 ◽

2003 ◽

Vol 287 (1-2) ◽

pp. 55-69 ◽

Cited By ~ 84

Author(s):

Adam J Bridgeman

Keyword(s):

Density Functional ◽

Vibrational Frequencies ◽

Functional Study ◽

Density Functional Study

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Ab initio/density functional study of vibrational frequencies of acridine in the ground and excited states

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(00)00836-8 ◽

2001 ◽

Vol 542 (1-3) ◽

pp. 189-198

Author(s):

T Kamisuki ◽

C Hirose

Keyword(s):

Ab Initio ◽

Excited States ◽

Density Functional ◽

Vibrational Frequencies ◽

Functional Study ◽

Density Functional Study

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Density functional study of the vibrational frequencies of Lindqvist polyanions

Chemical Physics ◽

10.1016/s0301-0104(02)00450-0 ◽

2002 ◽

Vol 279 (2-3) ◽

pp. 143-159 ◽

Cited By ~ 22

Author(s):

Adam J. Bridgeman ◽

G. Cavigliasso

Keyword(s):

Density Functional ◽

Vibrational Frequencies ◽

Functional Study ◽

Density Functional Study

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Dissociation Energies, Vibrational Frequencies, and13C NMR Chemical Shifts of the 18-Electron Species [M(CO)6]n(M = Hf−Ir, Mo, Tc, Ru, Cr, Mn, Fe). A Density Functional Study

Inorganic Chemistry ◽

10.1021/ic970223z ◽

1997 ◽

Vol 36 (22) ◽

pp. 5031-5036 ◽

Cited By ~ 58

Author(s):

Andreas W. Ehlers ◽

Yosadara Ruiz-Morales ◽

Evert Jan Baerends ◽

Tom Ziegler

Keyword(s):

Density Functional ◽

Chemical Shifts ◽

Vibrational Frequencies ◽

Functional Study ◽

Density Functional Study ◽

Nmr Chemical Shifts ◽

Dissociation Energies

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Structures, stabilities and vibrational frequencies of (AlF3)m⋯(H2O)n adducts. A density functional study

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(99)00340-1 ◽

2000 ◽

Vol 505 (1-3) ◽

pp. 117-132 ◽

Cited By ~ 3

Author(s):

G. Scholz ◽

M. Krossner ◽

A. Dummer ◽

R. Stösser

Keyword(s):

Density Functional ◽

Vibrational Frequencies ◽

Functional Study ◽

Density Functional Study

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