Character and spectra of triplet states in short polyenes

Boris F. Minaev; Dan Jonsson; Patrik Norman; Hans Ågren

doi:10.1016/0301-0104(95)00007-B

Character and spectra of triplet states in short polyenes

Boris F. Minaev^*
, Dan Jonsson
, Patrik Norman
, Hans Ågren

^*Corresponding author for this work

Linköping University

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

29 Scopus citations

Abstract

Multi-configuration quadratic response calculations with complete account of the spin-orbit coupling operator are performed to study the singlet-triplet absorption and emission spectra of the short polyenes; ethene, trans-1,3-butadiene and trans-1,3,5-hexatriene molecules. The emission spectra are calculated from geometry optimized triplet states. The missing phosphorescence in these compounds are explained as a combination of small oscillator strengths and vibrational quenching.

Original language	English
Pages (from-to)	19-31
Number of pages	13
Journal	Chemical Physics
Volume	194
Issue number	1
DOIs	https://doi.org/10.1016/0301-0104(95)00007-B
State	Published - 1 May 1995
Externally published	Yes

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10.1016/0301-0104(95)00007-B

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title = "Character and spectra of triplet states in short polyenes",

abstract = "Multi-configuration quadratic response calculations with complete account of the spin-orbit coupling operator are performed to study the singlet-triplet absorption and emission spectra of the short polyenes; ethene, trans-1,3-butadiene and trans-1,3,5-hexatriene molecules. The emission spectra are calculated from geometry optimized triplet states. The missing phosphorescence in these compounds are explained as a combination of small oscillator strengths and vibrational quenching.",

author = "Minaev, \{Boris F.\} and Dan Jonsson and Patrik Norman and Hans {\AA}gren",

year = "1995",

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doi = "10.1016/0301-0104(95)00007-B",

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T1 - Character and spectra of triplet states in short polyenes

AU - Minaev, Boris F.

AU - Jonsson, Dan

AU - Norman, Patrik

AU - Ågren, Hans

PY - 1995/5/1

Y1 - 1995/5/1

N2 - Multi-configuration quadratic response calculations with complete account of the spin-orbit coupling operator are performed to study the singlet-triplet absorption and emission spectra of the short polyenes; ethene, trans-1,3-butadiene and trans-1,3,5-hexatriene molecules. The emission spectra are calculated from geometry optimized triplet states. The missing phosphorescence in these compounds are explained as a combination of small oscillator strengths and vibrational quenching.

AB - Multi-configuration quadratic response calculations with complete account of the spin-orbit coupling operator are performed to study the singlet-triplet absorption and emission spectra of the short polyenes; ethene, trans-1,3-butadiene and trans-1,3,5-hexatriene molecules. The emission spectra are calculated from geometry optimized triplet states. The missing phosphorescence in these compounds are explained as a combination of small oscillator strengths and vibrational quenching.

UR - https://www.scopus.com/pages/publications/0039182073

U2 - 10.1016/0301-0104(95)00007-B

DO - 10.1016/0301-0104(95)00007-B

M3 - 文章

AN - SCOPUS:0039182073

SN - 0301-0104

VL - 194

SP - 19

EP - 31

JO - Chemical Physics

JF - Chemical Physics

IS - 1

ER -

Character and spectra of triplet states in short polyenes

Abstract

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