Electronic spectrum of dicyanoacetylene. 1. Calculations of the geometries and vibrations of ground and excited states of diacetylene, cyanoacetylene, cyanogen, triacetylene, cyanodiacetylene, and dicyanoacetylene

Gad Fischer; I. G. Ross

doi:10.1021/jp034966j

Electronic spectrum of dicyanoacetylene. 1. Calculations of the geometries and vibrations of ground and excited states of diacetylene, cyanoacetylene, cyanogen, triacetylene, cyanodiacetylene, and dicyanoacetylene

Gad Fischer^*, I. G. Ross

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

22 Citations (Scopus)

Abstract

The predictive reliability of calculations of the excitation energies, geometries, and vibration frequencies for the lower singlet states of NCCCCN is tested by similar calculations on well-characterized states of HCCCCH, HCCCN, NCCN, HCCCCCCH, and HCCCCCN. Their performance encourages confidence in the predictions for the so far unanalyzed first singlet transition of NCCCCN.

Original language	English
Pages (from-to)	10631-10636
Number of pages	6
Journal	Journal of Physical Chemistry A
Volume	107
Issue number	49
DOIs	https://doi.org/10.1021/jp034966j
Publication status	Published - 11 Dec 2003

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title = "Electronic spectrum of dicyanoacetylene. 1. Calculations of the geometries and vibrations of ground and excited states of diacetylene, cyanoacetylene, cyanogen, triacetylene, cyanodiacetylene, and dicyanoacetylene",

abstract = "The predictive reliability of calculations of the excitation energies, geometries, and vibration frequencies for the lower singlet states of NCCCCN is tested by similar calculations on well-characterized states of HCCCCH, HCCCN, NCCN, HCCCCCCH, and HCCCCCN. Their performance encourages confidence in the predictions for the so far unanalyzed first singlet transition of NCCCCN.",

author = "Gad Fischer and Ross, {I. G.}",

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doi = "10.1021/jp034966j",

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journal = "Journal of Physical Chemistry A",

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Electronic spectrum of dicyanoacetylene. 1. Calculations of the geometries and vibrations of ground and excited states of diacetylene, cyanoacetylene, cyanogen, triacetylene, cyanodiacetylene, and dicyanoacetylene. / Fischer, Gad; Ross, I. G.
In: Journal of Physical Chemistry A, Vol. 107, No. 49, 11.12.2003, p. 10631-10636.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - Electronic spectrum of dicyanoacetylene. 1. Calculations of the geometries and vibrations of ground and excited states of diacetylene, cyanoacetylene, cyanogen, triacetylene, cyanodiacetylene, and dicyanoacetylene

AU - Fischer, Gad

AU - Ross, I. G.

PY - 2003/12/11

Y1 - 2003/12/11

N2 - The predictive reliability of calculations of the excitation energies, geometries, and vibration frequencies for the lower singlet states of NCCCCN is tested by similar calculations on well-characterized states of HCCCCH, HCCCN, NCCN, HCCCCCCH, and HCCCCCN. Their performance encourages confidence in the predictions for the so far unanalyzed first singlet transition of NCCCCN.

AB - The predictive reliability of calculations of the excitation energies, geometries, and vibration frequencies for the lower singlet states of NCCCCN is tested by similar calculations on well-characterized states of HCCCCH, HCCCN, NCCN, HCCCCCCH, and HCCCCCN. Their performance encourages confidence in the predictions for the so far unanalyzed first singlet transition of NCCCCN.

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DO - 10.1021/jp034966j

M3 - Article

SN - 1089-5639

VL - 107

SP - 10631

EP - 10636

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 49

ER -

Electronic spectrum of dicyanoacetylene. 1. Calculations of the geometries and vibrations of ground and excited states of diacetylene, cyanoacetylene, cyanogen, triacetylene, cyanodiacetylene, and dicyanoacetylene

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