(Q57398139)

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Anharmonic force fields from density functional theory

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Anharmonic force fields from density functional theory (English)

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main subject

density functional theory

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Walter Thiel

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author name string

Sigmar Dressler

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1

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publication date

July 1997

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published in

Chemical Physics Letters

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volume

273

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issue

1-2

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page(s)

71-78

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cites work

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

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7 January 2021

Density-functional exchange-energy approximation with correct asymptotic behavior

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7 January 2021

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

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7 January 2021

Erratum: Voltage-dependent scanning-tunneling microscopy of a crystal surface: Graphite

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7 January 2021

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

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7 January 2021

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

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7 January 2021

Theoretical study of the vibrational spectra of the transition metal carbonyls M(CO)6 [M=Cr, Mo, W], M(CO)5 [M=Fe, Ru, Os], and M(CO)4 [M=Ni, Pd, Pt]

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7 January 2021

Theoretical study of the vibrational spectra of the transition‐metal carbonyl hydrides HM(CO)5 (M=Mn, Re), H2M(CO)4 (M=Fe, Ru, Os), and HM(CO)4 (M=Co, Rh, Ir)

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7 January 2021

Anharmonic force fields from analytic second derivatives: Method and application to methyl bromide

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7 January 2021

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

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First principles computation of thermochemical properties beyond the harmonic approximation. I. Method and application to the water molecule and its isotopomers

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7 January 2021

The anharmonic force fields of HOF and F2O

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7 January 2021

Accurate ab initio quartic force fields for the N2O and CO2 molecules

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7 January 2021

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10.1016/S0009-2614(97)00552-6

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(Q57398139)

Anharmonic force fields from density functional theory

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