High-resolution infrared spectrum and rotational constants of ethylene-H4

Lerberghe, D. Van; Wright, I.J.; Duncan, J.L.

doi:10.1016/0022-2852(72)90082-3

Cited by 100 publications

(30 citation statements)

References 22 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…7. Vibrational frequency calculations were also performed, and the results are also shown in Table 5 along with the corresponding experimental values [71]. There is a good agreement between the theoretical results in this table and the corresponding experimental results.…”

Section: Free Moleculesupporting

confidence: 66%

The Adsorption of Acetylene and Ethylene on Transition Metal Surfaces

Bernardo

Gomes

2001

Theoretical Aspects of Heterogeneous Catalysis

View full text Add to dashboard Cite

The density functional theory and the cluster model approach enable the quantitative computational analysis of the adsorption of small chemical species on metal surfaces. Two studies are presented, one concerning the adsorption of acetylene on copper (100) surfaces, the other concerning the adsorption of ethylene on the (100) surfaces of nickel, palladium and platinum. These studies support the usefulness of the cluster model approach in studies of heterogeneous catalysis involving transition metal catalysts.

show abstract

Section: Free Moleculesupporting

confidence: 66%

The Adsorption of Acetylene and Ethylene on Transition Metal Surfaces

Bernardo

Gomes

2001

Theoretical Aspects of Heterogeneous Catalysis

View full text Add to dashboard Cite

show abstract

“…After our first investigation of the infra-red spectrum of ethylene [1], we have been very busy with the assignment of several .4 and B-type bands of normal ethylene [2], deuterium bisubstituted ethylene [3,4], and 13C mono and disubstituted ethylene [2,5]. These studies yield accurate asymmetric top ground and upper state parameters for these molecules [2,6].…”

Section: Introductionmentioning

confidence: 99%

High resolution study of the v ₇ + v ₈ band of ethylene (C₂H₄) at 1889 cm^-1

Lerberghe

Fayt

1976

Molecular Physics

Self Cite

View full text Add to dashboard Cite

The v 7 + vs A-type band of C~H4 has been recorded between 1932 and 1847 cm -1 with a resolution of 0"06 cm -x. The transitions with K_l~<8 and J ~< 25 have been assigned. Although slight Coriolis resonances perturb the band, the analysis has been made easy through the use of an elaborate set of asymmetric top computer programmes. The band centre and a set of upper state constants have been obtained. With these constants, 288 observed upper state energy levels have been fitted with a standard deviation of 0-021 cm -1.Using very simple expressions, we have predicted all the resonance effects perturbing the levels of ethylene near 2000 cm -1. This led us to the identification of the v4 + vs and vs + vt0 combination bands in low resolution spectra.

show abstract

“…Computed harmonic vibrational frequencies have been multiplied by a single ÔanharmonicÕ scaling factor optimised for all non-CH stretch modes m 4 À m 18 (0.9818 for B3LYP/6-311+G(d,p), 0.9592 for MP4/cc-pVTZ). To demonstrate the need for such scaling even at the MP4 level, the harmonic vibrational frequencies were computed at both levels of theory for a small test molecule, ethylene [13]. The general trend for slight overprediction is verified, with the best scaling factors for non-CH stretch modes of ethylene being 0.9749 and 0.9706 for the B3LYP and MP4 levels, respectively.…”

Section: Dft Results and Band Strengthsmentioning

confidence: 99%

Vibrational assignment of isoxazole aided by rovibrational data and density functional theory

Robertson¹

2005

Journal of Molecular Spectroscopy

View full text Add to dashboard Cite

High-resolution infrared spectrum and rotational constants of ethylene-H4

Cited by 100 publications

References 22 publications

The Adsorption of Acetylene and Ethylene on Transition Metal Surfaces

The Adsorption of Acetylene and Ethylene on Transition Metal Surfaces

High resolution study of the v ₇ + v ₈ band of ethylene (C₂H₄) at 1889 cm^-1

Vibrational assignment of isoxazole aided by rovibrational data and density functional theory

Contact Info

Product

Resources

About

High-resolution infrared spectrum and rotational constants of ethylene-H4

Cited by 100 publications

References 22 publications

The Adsorption of Acetylene and Ethylene on Transition Metal Surfaces

The Adsorption of Acetylene and Ethylene on Transition Metal Surfaces

High resolution study of the v 7 + v 8 band of ethylene (C2H4) at 1889 cm-1

Vibrational assignment of isoxazole aided by rovibrational data and density functional theory

Contact Info

Product

Resources

About

High resolution study of the v ₇ + v ₈ band of ethylene (C₂H₄) at 1889 cm^-1