Quantum dynamics from ab initio points

D. Y. Wang, T. Peng, John Zhang, W. C. Chen, C. H. Yu

Research output: Contribution to journalArticle

Abstract

In this paper, we explore the numerical feasibility of carrying out quantum dynamics calculations from ab initio points for gas phase chemical reactions. In this approach, the ab initio data are first generated from quantum chemistry programs on a coarse numerical grid and a quantum dynamics calculation is then carried out using data from these grids. A crucial step in the success of this method is the application of a sequential one- dimensional fitting approach (SOFA) to give potential energy information off the original numerical grid. Using the SOFA scheme, one avoids the traditional and often intractable task of fitting a global potential energy surface from the ab initio data. In the present paper, a numerical test of this approach is reported for time-dependent wavepacket calculation for the prototype H + H2 reaction.

Original languageEnglish (US)
Pages (from-to)1067-1069
Number of pages3
JournalPhysical Chemistry Chemical Physics
Volume1
Issue number6
DOIs
StatePublished - Mar 15 1999

Fingerprint

grids
potential energy
Quantum chemistry
Potential energy surfaces
quantum chemistry
Potential energy
Chemical reactions
chemical reactions
Gases
prototypes
vapor phases

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Atomic and Molecular Physics, and Optics

Cite this

Quantum dynamics from ab initio points. / Wang, D. Y.; Peng, T.; Zhang, John; Chen, W. C.; Yu, C. H.

In: Physical Chemistry Chemical Physics, Vol. 1, No. 6, 15.03.1999, p. 1067-1069.

Research output: Contribution to journalArticle

Wang, DY, Peng, T, Zhang, J, Chen, WC & Yu, CH 1999, 'Quantum dynamics from ab initio points', Physical Chemistry Chemical Physics, vol. 1, no. 6, pp. 1067-1069. https://doi.org/10.1039/a808509i
Wang, D. Y. ; Peng, T. ; Zhang, John ; Chen, W. C. ; Yu, C. H. / Quantum dynamics from ab initio points. In: Physical Chemistry Chemical Physics. 1999 ; Vol. 1, No. 6. pp. 1067-1069.
@article{71889319a9654448a78aa05248368923,
title = "Quantum dynamics from ab initio points",
abstract = "In this paper, we explore the numerical feasibility of carrying out quantum dynamics calculations from ab initio points for gas phase chemical reactions. In this approach, the ab initio data are first generated from quantum chemistry programs on a coarse numerical grid and a quantum dynamics calculation is then carried out using data from these grids. A crucial step in the success of this method is the application of a sequential one- dimensional fitting approach (SOFA) to give potential energy information off the original numerical grid. Using the SOFA scheme, one avoids the traditional and often intractable task of fitting a global potential energy surface from the ab initio data. In the present paper, a numerical test of this approach is reported for time-dependent wavepacket calculation for the prototype H + H2 reaction.",
author = "Wang, {D. Y.} and T. Peng and John Zhang and Chen, {W. C.} and Yu, {C. H.}",
year = "1999",
month = "3",
day = "15",
doi = "10.1039/a808509i",
language = "English (US)",
volume = "1",
pages = "1067--1069",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "6",

}

TY - JOUR

T1 - Quantum dynamics from ab initio points

AU - Wang, D. Y.

AU - Peng, T.

AU - Zhang, John

AU - Chen, W. C.

AU - Yu, C. H.

PY - 1999/3/15

Y1 - 1999/3/15

N2 - In this paper, we explore the numerical feasibility of carrying out quantum dynamics calculations from ab initio points for gas phase chemical reactions. In this approach, the ab initio data are first generated from quantum chemistry programs on a coarse numerical grid and a quantum dynamics calculation is then carried out using data from these grids. A crucial step in the success of this method is the application of a sequential one- dimensional fitting approach (SOFA) to give potential energy information off the original numerical grid. Using the SOFA scheme, one avoids the traditional and often intractable task of fitting a global potential energy surface from the ab initio data. In the present paper, a numerical test of this approach is reported for time-dependent wavepacket calculation for the prototype H + H2 reaction.

AB - In this paper, we explore the numerical feasibility of carrying out quantum dynamics calculations from ab initio points for gas phase chemical reactions. In this approach, the ab initio data are first generated from quantum chemistry programs on a coarse numerical grid and a quantum dynamics calculation is then carried out using data from these grids. A crucial step in the success of this method is the application of a sequential one- dimensional fitting approach (SOFA) to give potential energy information off the original numerical grid. Using the SOFA scheme, one avoids the traditional and often intractable task of fitting a global potential energy surface from the ab initio data. In the present paper, a numerical test of this approach is reported for time-dependent wavepacket calculation for the prototype H + H2 reaction.

UR - http://www.scopus.com/inward/record.url?scp=0033559442&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0033559442&partnerID=8YFLogxK

U2 - 10.1039/a808509i

DO - 10.1039/a808509i

M3 - Article

AN - SCOPUS:0033559442

VL - 1

SP - 1067

EP - 1069

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 6

ER -