RRKM studies of product branching in the NH+NO reaction

Margaret Simonson, Kimberly S. Bradley, George C Schatz

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

We use RRKM theory to calculate rate constants and product branching fractions for NH+NO, comparing results for an ab initio surface and two recent empirical surfaces. In addition we compare trajectory and RRKM branching fractions based on the empirical surfaces, including an assessment of zero-point energy effects on branching. Our calculations show that the ab initio and empirical surfaces give similar branching, with results that are in good agreement with recent experiments. Trajectory and RRKM branching results are also close, but the HNNO lifetimes are not. Anharmonic effects are a possible explanation of this discrepancy.

Original languageEnglish
Pages (from-to)19-26
Number of pages8
JournalChemical Physics Letters
Volume244
Issue number1-2
DOIs
Publication statusPublished - Sep 29 1995

Fingerprint

products
Trajectories
trajectories
zero point energy
Rate constants
life (durability)
Experiments

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

RRKM studies of product branching in the NH+NO reaction. / Simonson, Margaret; Bradley, Kimberly S.; Schatz, George C.

In: Chemical Physics Letters, Vol. 244, No. 1-2, 29.09.1995, p. 19-26.

Research output: Contribution to journalArticle

Simonson, Margaret ; Bradley, Kimberly S. ; Schatz, George C. / RRKM studies of product branching in the NH+NO reaction. In: Chemical Physics Letters. 1995 ; Vol. 244, No. 1-2. pp. 19-26.
@article{c0706a32c1ec4eb097eb7794a5667fdf,
title = "RRKM studies of product branching in the NH+NO reaction",
abstract = "We use RRKM theory to calculate rate constants and product branching fractions for NH+NO, comparing results for an ab initio surface and two recent empirical surfaces. In addition we compare trajectory and RRKM branching fractions based on the empirical surfaces, including an assessment of zero-point energy effects on branching. Our calculations show that the ab initio and empirical surfaces give similar branching, with results that are in good agreement with recent experiments. Trajectory and RRKM branching results are also close, but the HNNO lifetimes are not. Anharmonic effects are a possible explanation of this discrepancy.",
author = "Margaret Simonson and Bradley, {Kimberly S.} and Schatz, {George C}",
year = "1995",
month = "9",
day = "29",
doi = "10.1016/0009-2614(95)00881-4",
language = "English",
volume = "244",
pages = "19--26",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "1-2",

}

TY - JOUR

T1 - RRKM studies of product branching in the NH+NO reaction

AU - Simonson, Margaret

AU - Bradley, Kimberly S.

AU - Schatz, George C

PY - 1995/9/29

Y1 - 1995/9/29

N2 - We use RRKM theory to calculate rate constants and product branching fractions for NH+NO, comparing results for an ab initio surface and two recent empirical surfaces. In addition we compare trajectory and RRKM branching fractions based on the empirical surfaces, including an assessment of zero-point energy effects on branching. Our calculations show that the ab initio and empirical surfaces give similar branching, with results that are in good agreement with recent experiments. Trajectory and RRKM branching results are also close, but the HNNO lifetimes are not. Anharmonic effects are a possible explanation of this discrepancy.

AB - We use RRKM theory to calculate rate constants and product branching fractions for NH+NO, comparing results for an ab initio surface and two recent empirical surfaces. In addition we compare trajectory and RRKM branching fractions based on the empirical surfaces, including an assessment of zero-point energy effects on branching. Our calculations show that the ab initio and empirical surfaces give similar branching, with results that are in good agreement with recent experiments. Trajectory and RRKM branching results are also close, but the HNNO lifetimes are not. Anharmonic effects are a possible explanation of this discrepancy.

UR - http://www.scopus.com/inward/record.url?scp=0002847767&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0002847767&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(95)00881-4

DO - 10.1016/0009-2614(95)00881-4

M3 - Article

VL - 244

SP - 19

EP - 26

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1-2

ER -