(Q58687418)

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Is there evidence for detection of cyclic C4 in IR spectra? An accurate ab initio computed quartic force field

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Is there evidence for detection of cyclic C4 in IR spectra? An accurate ab initio computed quartic force field (English)

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Jan M. L. Martin

1

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David W. Schwenke

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2

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Timothy J. Lee

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3

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Peter R. Taylor

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4

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language of work or name

English

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publication date

22 March 1996

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published in

Journal of Chemical Physics

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volume

104

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issue

12

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page(s)

4657-4663

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cites work

The impact of quantum chemical methods on the interpretation of molecular spectra of carbon clusters

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21 January 2018

Ab initio study of the infrared spectra of linear Cn clusters (n=6–9)

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21 January 2018

Abinitiostudy of the structure, infrared spectra, and heat of formation of C4

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reference URL

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21 January 2018

The anharmonic force field of ethylene, C2H4, by means of accurate ab initio calculations

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21 January 2018

A fifth-order perturbation comparison of electron correlation theories

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Simplification of the molecular vibration-rotation hamiltonian

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21 January 2018

On the performance of correlation consistent basis sets for the calculation of total atomization energies, geometries, and harmonic frequencies

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21 January 2018

On the effect of core correlation on the geometry and harmonic frequencies of small polyatomic molecules

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21 January 2018

Structure and vibrational spectra of carbon clusters Cn (n = 2–10, 12, 14, 16, 18) using density functional theory including exact exchange contributions

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21 January 2018

Density-functional thermochemistry. III. The role of exact exchange

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21 January 2018

Simple perturbation theory estimates of equilibrium constants from force fields

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21 January 2018

A critical comparison of MINDO/3, MNDO, AM1, and PM3 for a model problem: Carbon clusters C2-C10. An ad hoc reparametrization of MNDO well suited for the accurate prediction of their spectroscopic constants

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21 January 2018

Identifiers

DOI

10.1063/1.471212

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(Q58687418)

Is there evidence for detection of cyclic C4 in IR spectra? An accurate ab initio computed quartic force field

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