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Title: Communication: An accurate calculation of the S1 C2H2 cis-trans isomerization barrier height

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4943865· OSTI ID:1434580
ORCiD logo [1]; ORCiD logo [2];  [3]
  1. Univ. of Colorado, Boulder, CO (United States). Dept. of Chemistry and Biochemistry
  2. Univ. of Texas, Austin, TX (United States). Inst. for Computational Engineering and Sciences (ICES)
  3. Univ. of Texas, Austin, TX (United States). Dept. of Chemistry and Biochemistry
+ Show Author Affiliations

In this study, a high level ab initio calculation of the cis-trans isomerization barrier height in the first excited singlet electronic state of acetylene is found to agree very well with a recent experimental determination.

Research Organization:
Univ. of Texas, Austin, TX (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); Welch Foundation, Houston, TX (United States); Arnold and Mabel Beckman Foundation, Irvine, CA (United States)
Grant/Contract Number:
FG02-07ER15884; F-1283
OSTI ID:
1434580
Alternate ID(s):
OSTI ID: 1242311
Journal Information:
Journal of Chemical Physics, Vol. 144, Issue 11; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 19 works
Citation information provided by
Web of Science

References (14)

Calculation of fundamental frequencies for small polyatomic molecules: a comparison between correlation consistent and atomic natural orbital basis sets journal May 2013
Anharmonic force fields of cis - and trans -S 1 C 2 H 2 journal July 2012
The à 1 A u state of acetylene: ungerade vibrational levels in the region 45,800–46,550 cm −1 journal July 2012
New vibrational assignments in the Ā 1 A u -[Xtilde] 1 Σ + g electronic transition of acetylene, C 2 H 2 : the v′ 1 frequency journal February 2003
Calculation of excited-state properties using general coupled-cluster and configuration-interaction models journal November 2004
Stationary points on the S 1 potential energy surface of C 2 H 2 journal July 1994
General contraction of Gaussian basis sets. I. Atomic natural orbitals for first‐ and second‐row atoms journal April 1987
Cis-trans isomerization in the S 1 state of acetylene: Identification of cis-well vibrational levels journal June 2011
Laser-Induced Fluorescence Study of the S 1 State of Doubly-Substituted 13 C Acetylene and Harmonic Force Field Determination journal September 2013
Spectroscopic characterization of isomerization transition states journal December 2015
Reduced dimension rovibrational variational calculations of the S 1 state of C 2 H 2 . II. The S 1 rovibrational manifold and the effects of isomerization journal January 2014
A theoretical study of the photodissociation of acetylene in its lowest excited singlet state journal December 1989
Reduced dimension discrete variable representation study of cis–trans isomerization in the S 1 state of C 2 H 2 journal June 2011
Non-orthogonal spin-adaptation of coupled cluster methods: A new implementation of methods including quadruple excitations journal February 2015

Cited By (5)

A new approach to approximate equation-of-motion coupled cluster with triple excitations journal September 2016
Probing the predissociated levels of the S 1 state of acetylene via H-atom fluorescence and photofragment fluorescence action spectroscopy journal November 2018
Exact two-component equation-of-motion coupled-cluster singles and doubles method using atomic mean-field spin-orbit integrals journal February 2019
A study of non-iterative triples contributions in relativistic equation-of-motion coupled-cluster calculations using an exact two-component Hamiltonian with atomic mean-field spin-orbit integrals: Application to uranyl and other heavy-element compounds journal September 2019
One-colour (∼220 nm) resonance-enhanced (S 1  − S 0 ) multi-photon dissociation of acetylene: probe of the C 2 A 1 Π u  −  X 1 Σ + g band by frequency-modulation spectroscopy journal February 2020

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Vibrational Spectroscopy
Isomerization
Ab initio calculations
Height Measurements
Electron Spectroscopy
Set Theory
Activation Energies
Manifolds
Transition State Theory
Vibrational States