UNICHEM and electron momentum spectroscopy investigation into the valence electronic structure of trans 1, 3 butadiene

M T Michalewicz; D A Winkler; M J Brunger; I E McCarthy; W Von Niessen

doi:10.1007/978-1-4899-0316-7_28

UNICHEM and electron momentum spectroscopy investigation into the valence electronic structure of trans 1, 3 butadiene

M T Michalewicz, D A Winkler, M J Brunger, I E McCarthy, W Von Niessen

Research output: Chapter in Book/Report/Conference proceeding › Chapter (Book) › Other

Abstract

The experimental (e,2e) coincidence spectroscopy, known as electron momentum spectroscopy (EMS), was applied to the trans 1,3 butadiene (C₄H₆) molecule with detailed binding energy spectra and orbital momentum distributions (MDs) being measured. A small selection of this data is presented. We also report on the utilisation of UniChem computational chemistry codes and the Flinders developed AMOLD program,which together allow us to calculate theoretical MDs for each orbital, to help elucidate the valence electronic structure of butadiene.

Original language	English
Title of host publication	Electronic Density Functional Theory
Subtitle of host publication	Recent Progress and New Directions
Editors	John F. Dobson, Giovanni Vignale, Mukunda P Das
Place of Publication	New York NY USA
Publisher	Springer
Pages	382-383
Number of pages	2
ISBN (Electronic)	9781489903167
ISBN (Print)	9781489903181
DOIs	https://doi.org/10.1007/978-1-4899-0316-7_28
Publication status	Published - 1998
Externally published	Yes

Access to Document

10.1007/978-1-4899-0316-7_28

Cite this

Michalewicz, M. T., Winkler, D. A., Brunger, M. J., McCarthy, I. E., & Von Niessen, W. (1998). UNICHEM and electron momentum spectroscopy investigation into the valence electronic structure of trans 1, 3 butadiene. In J. F. Dobson, G. Vignale, & M. P. Das (Eds.), Electronic Density Functional Theory: Recent Progress and New Directions (pp. 382-383). Springer. https://doi.org/10.1007/978-1-4899-0316-7_28

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title = "UNICHEM and electron momentum spectroscopy investigation into the valence electronic structure of trans 1, 3 butadiene",

abstract = "The experimental (e,2e) coincidence spectroscopy, known as electron momentum spectroscopy (EMS), was applied to the trans 1,3 butadiene (C4H6) molecule with detailed binding energy spectra and orbital momentum distributions (MDs) being measured. A small selection of this data is presented. We also report on the utilisation of UniChem computational chemistry codes and the Flinders developed AMOLD program,which together allow us to calculate theoretical MDs for each orbital, to help elucidate the valence electronic structure of butadiene.",

author = "Michalewicz, {M T} and Winkler, {D A} and Brunger, {M J} and McCarthy, {I E} and {Von Niessen}, W",

year = "1998",

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Michalewicz, MT, Winkler, DA, Brunger, MJ, McCarthy, IE & Von Niessen, W 1998, UNICHEM and electron momentum spectroscopy investigation into the valence electronic structure of trans 1, 3 butadiene. in JF Dobson, G Vignale & MP Das (eds), Electronic Density Functional Theory: Recent Progress and New Directions. Springer, New York NY USA, pp. 382-383. https://doi.org/10.1007/978-1-4899-0316-7_28

UNICHEM and electron momentum spectroscopy investigation into the valence electronic structure of trans 1, 3 butadiene. / Michalewicz, M T; Winkler, D A; Brunger, M J et al.
Electronic Density Functional Theory: Recent Progress and New Directions. ed. / John F. Dobson; Giovanni Vignale; Mukunda P Das. New York NY USA: Springer, 1998. p. 382-383.

Research output: Chapter in Book/Report/Conference proceeding › Chapter (Book) › Other

TY - CHAP

T1 - UNICHEM and electron momentum spectroscopy investigation into the valence electronic structure of trans 1, 3 butadiene

AU - Michalewicz, M T

AU - Winkler, D A

AU - Brunger, M J

AU - McCarthy, I E

AU - Von Niessen, W

PY - 1998

Y1 - 1998

N2 - The experimental (e,2e) coincidence spectroscopy, known as electron momentum spectroscopy (EMS), was applied to the trans 1,3 butadiene (C4H6) molecule with detailed binding energy spectra and orbital momentum distributions (MDs) being measured. A small selection of this data is presented. We also report on the utilisation of UniChem computational chemistry codes and the Flinders developed AMOLD program,which together allow us to calculate theoretical MDs for each orbital, to help elucidate the valence electronic structure of butadiene.

AB - The experimental (e,2e) coincidence spectroscopy, known as electron momentum spectroscopy (EMS), was applied to the trans 1,3 butadiene (C4H6) molecule with detailed binding energy spectra and orbital momentum distributions (MDs) being measured. A small selection of this data is presented. We also report on the utilisation of UniChem computational chemistry codes and the Flinders developed AMOLD program,which together allow us to calculate theoretical MDs for each orbital, to help elucidate the valence electronic structure of butadiene.

U2 - 10.1007/978-1-4899-0316-7_28

DO - 10.1007/978-1-4899-0316-7_28

M3 - Chapter (Book)

SN - 9781489903181

SP - 382

EP - 383

BT - Electronic Density Functional Theory

A2 - Dobson, John F.

A2 - Vignale, Giovanni

A2 - Das, Mukunda P

PB - Springer

CY - New York NY USA

ER -

Michalewicz MT, Winkler DA, Brunger MJ, McCarthy IE, Von Niessen W. UNICHEM and electron momentum spectroscopy investigation into the valence electronic structure of trans 1, 3 butadiene. In Dobson JF, Vignale G, Das MP, editors, Electronic Density Functional Theory: Recent Progress and New Directions. New York NY USA: Springer. 1998. p. 382-383 doi: 10.1007/978-1-4899-0316-7_28