Efficient computation of transition state resonances and reaction rates from a quantum normal form

RCV Schubert; H Waalkens; S Wiggins

doi:10.1103/PhysRevLett.96.218302

Efficient computation of transition state resonances and reaction rates from a quantum normal form

RCV Schubert, H Waalkens, S Wiggins

Research output: Contribution to journal › Article (Academic Journal) › peer-review

32 Citations (Scopus)

Abstract

A quantum version of a recent formulation of transition state theory in {\em phase space} is presented. The theory developed provides an algorithm to compute quantum reaction rates and the associated Gamov-Siegert resonances with very high accuracy. The algorithm is especially efficient for multi-degree-of-freedom systems where other approaches are no longer feasible

Translated title of the contribution	Efficient computation of transition state resonances and reaction rates from a quantum normal form
Original language	English
Article number	Art No 218302
Pages (from-to)	1 - 4
Number of pages	4
Journal	Physical Review Letters
Volume	96 (21)
DOIs	https://doi.org/10.1103/PhysRevLett.96.218302
Publication status	Published - Jun 2006

Bibliographical note

Publisher: American Physical Society
Other identifier: IDS Umber 049GK

Access to Document

10.1103/PhysRevLett.96.218302

http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=PRLTAO000096000021218302000001&idtype=cvips&prog=normal

Handle.net

Persistent link

Cite this

@article{a43a415b0a824b909794429839303b8e,

title = "Efficient computation of transition state resonances and reaction rates from a quantum normal form",

abstract = "A quantum version of a recent formulation of transition state theory in {\em phase space} is presented. The theory developed provides an algorithm to compute quantum reaction rates and the associated Gamov-Siegert resonances with very high accuracy. The algorithm is especially efficient for multi-degree-of-freedom systems where other approaches are no longer feasible",

author = "RCV Schubert and H Waalkens and S Wiggins",

note = "Publisher: American Physical Society Other identifier: IDS Umber 049GK",

year = "2006",

month = jun,

doi = "10.1103/PhysRevLett.96.218302",

language = "English",

volume = "96 (21)",

pages = "1 -- 4",

journal = "Physical Review Letters",

issn = "1079-7114",

publisher = "American Physical Society (APS)",

}

TY - JOUR

T1 - Efficient computation of transition state resonances and reaction rates from a quantum normal form

AU - Schubert, RCV

AU - Waalkens, H

AU - Wiggins, S

N1 - Publisher: American Physical Society Other identifier: IDS Umber 049GK

PY - 2006/6

Y1 - 2006/6

N2 - A quantum version of a recent formulation of transition state theory in {\em phase space} is presented. The theory developed provides an algorithm to compute quantum reaction rates and the associated Gamov-Siegert resonances with very high accuracy. The algorithm is especially efficient for multi-degree-of-freedom systems where other approaches are no longer feasible

AB - A quantum version of a recent formulation of transition state theory in {\em phase space} is presented. The theory developed provides an algorithm to compute quantum reaction rates and the associated Gamov-Siegert resonances with very high accuracy. The algorithm is especially efficient for multi-degree-of-freedom systems where other approaches are no longer feasible

U2 - 10.1103/PhysRevLett.96.218302

DO - 10.1103/PhysRevLett.96.218302

M3 - Article (Academic Journal)

SN - 1079-7114

VL - 96 (21)

SP - 1

EP - 4

JO - Physical Review Letters

JF - Physical Review Letters

M1 - Art No 218302

ER -

Efficient computation of transition state resonances and reaction rates from a quantum normal form

Abstract

Bibliographical note

Access to Document

Handle.net

Fingerprint

Cite this