LARGE-SCALE QUANTUM MECHANICAL SCATTERING CALCULATIONS ON VECTOR COMPUTERS.

David W. Schwenke, Donald G. Truhlar

Research output: Chapter in Book/Report/Conference proceedingConference contribution

16 Citations (Scopus)

Abstract

This paper discusses the use of supercomputers to set up and solve quantum mechanical scattering problems representing diatom-diatom collisons with up to 694 coupled equations. These problems are already considerably larger than the biggest calculations performed so far without supercomputers. The paper concentrates on the dynamical problem that yields the desired in elastic cross sections from the intermolecular potential and on collisions in which both partners start and remain in their ground electronic states and no rearrangement occurs. The techniques discussed in this paper are useful for electronically inelastic and reactive collisions, as well as for electron scattering.

Original languageEnglish (US)
Title of host publicationUnknown Host Publication Title
PublisherPlenum Press
Pages215-254
Number of pages40
ISBN (Print)0306420139
StatePublished - Dec 1 1985

Fingerprint

Supercomputers
Scattering
Electron scattering
Electronic states

Cite this

Schwenke, D. W., & Truhlar, D. G. (1985). LARGE-SCALE QUANTUM MECHANICAL SCATTERING CALCULATIONS ON VECTOR COMPUTERS. In Unknown Host Publication Title (pp. 215-254). Plenum Press.

LARGE-SCALE QUANTUM MECHANICAL SCATTERING CALCULATIONS ON VECTOR COMPUTERS. / Schwenke, David W.; Truhlar, Donald G.

Unknown Host Publication Title. Plenum Press, 1985. p. 215-254.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Schwenke, DW & Truhlar, DG 1985, LARGE-SCALE QUANTUM MECHANICAL SCATTERING CALCULATIONS ON VECTOR COMPUTERS. in Unknown Host Publication Title. Plenum Press, pp. 215-254.
Schwenke DW, Truhlar DG. LARGE-SCALE QUANTUM MECHANICAL SCATTERING CALCULATIONS ON VECTOR COMPUTERS. In Unknown Host Publication Title. Plenum Press. 1985. p. 215-254
Schwenke, David W. ; Truhlar, Donald G. / LARGE-SCALE QUANTUM MECHANICAL SCATTERING CALCULATIONS ON VECTOR COMPUTERS. Unknown Host Publication Title. Plenum Press, 1985. pp. 215-254
@inproceedings{41761f0f9d2c41da9d96fe49ef6fdd40,
title = "LARGE-SCALE QUANTUM MECHANICAL SCATTERING CALCULATIONS ON VECTOR COMPUTERS.",
abstract = "This paper discusses the use of supercomputers to set up and solve quantum mechanical scattering problems representing diatom-diatom collisons with up to 694 coupled equations. These problems are already considerably larger than the biggest calculations performed so far without supercomputers. The paper concentrates on the dynamical problem that yields the desired in elastic cross sections from the intermolecular potential and on collisions in which both partners start and remain in their ground electronic states and no rearrangement occurs. The techniques discussed in this paper are useful for electronically inelastic and reactive collisions, as well as for electron scattering.",
author = "Schwenke, {David W.} and Truhlar, {Donald G.}",
year = "1985",
month = "12",
day = "1",
language = "English (US)",
isbn = "0306420139",
publisher = "Plenum Press",
pages = "215--254",
booktitle = "Unknown Host Publication Title",

}

TY - GEN

T1 - LARGE-SCALE QUANTUM MECHANICAL SCATTERING CALCULATIONS ON VECTOR COMPUTERS.

AU - Schwenke, David W.

AU - Truhlar, Donald G.

PY - 1985/12/1

Y1 - 1985/12/1

N2 - This paper discusses the use of supercomputers to set up and solve quantum mechanical scattering problems representing diatom-diatom collisons with up to 694 coupled equations. These problems are already considerably larger than the biggest calculations performed so far without supercomputers. The paper concentrates on the dynamical problem that yields the desired in elastic cross sections from the intermolecular potential and on collisions in which both partners start and remain in their ground electronic states and no rearrangement occurs. The techniques discussed in this paper are useful for electronically inelastic and reactive collisions, as well as for electron scattering.

AB - This paper discusses the use of supercomputers to set up and solve quantum mechanical scattering problems representing diatom-diatom collisons with up to 694 coupled equations. These problems are already considerably larger than the biggest calculations performed so far without supercomputers. The paper concentrates on the dynamical problem that yields the desired in elastic cross sections from the intermolecular potential and on collisions in which both partners start and remain in their ground electronic states and no rearrangement occurs. The techniques discussed in this paper are useful for electronically inelastic and reactive collisions, as well as for electron scattering.

UR - http://www.scopus.com/inward/record.url?scp=0022323641&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0022323641&partnerID=8YFLogxK

M3 - Conference contribution

AN - SCOPUS:0022323641

SN - 0306420139

SP - 215

EP - 254

BT - Unknown Host Publication Title

PB - Plenum Press

ER -