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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:
CreatorsEmailPitt UsernameORCID
Vila, F
Borowski, P
Jordan, KDjordan@pitt.eduJORDAN
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: 02 Feb 2019 15:56
URI: http://d-scholarship.pitt.edu/id/eprint/16210

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