Theoretical study of the low-lying electronically excited states of diacetylene

Vila, F and Borowski, P and Jordan, KD (2000) Theoretical study of the low-lying electronically excited states of diacetylene. Journal of Physical Chemistry A, 104 (39). 9009 - 9016. ISSN 1089-5639

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Abstract

The complete-active-space SCF and CASMP2 methods are used to characterize the low-lying excited singlet and triplet states of diacetylene. With the exception of the 1 1Δu state, all excited states considered are found to have geometrical structures distorted away from linear. Three of the triplet states are predicted to have non-planar C2-symmetry structures. The other states are predicted to be planar, existing as both cis (C2v) and trans (C2h) isomeric forms. Vibrational frequencies are calculated for the low-lying electronically excited states, and vertical and adiabatic excitation energies are reported. © 2000 American Chemical Society.

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Details

Item Type:	Article
Status:	Published
Creators/Authors:	Creators Email Pitt Username ORCID Vila, F Borowski, P Jordan, KD jordan@pitt.edu JORDAN
Centers:	Other Centers, Institutes, Offices, or Units > Center for Molecular and Materials Simulations
Date:	5 October 2000
Date Type:	Publication
Journal or Publication Title:	Journal of Physical Chemistry A
Volume:	104
Number:	39
Page Range:	9009 - 9016
DOI or Unique Handle:	10.1021/jp001969c
Schools and Programs:	Dietrich School of Arts and Sciences > Chemistry
Refereed:	Yes
ISSN:	1089-5639
Date Deposited:	12 Nov 2012 15:11
Last Modified:	22 Jun 2021 12:55
URI:	http://d-scholarship.pitt.edu/id/eprint/16210

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