A theoretical study of solvent effects on the radiative deactivation of singlet molecular oxygen (1Δg O2)

Kurt V. Mikkelsen; Hans Ågren

doi:10.1021/j100379a014

A theoretical study of solvent effects on the radiative deactivation of singlet molecular oxygen (¹Δ_g O₂)

Kurt V. Mikkelsen^*
, Hans Ågren

^*Corresponding author for this work

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

15 Scopus citations

Abstract

Using a multiconfigurational self-consistent reaction field method for a molecule in a cavity we investigate the solvation effects on electronic total energies, force constants, and equilibrium bond lengths of the ¹Δ_g and ³Σ_g^- states of solvated O₂. From these data transition red shifts of radiative deactivation of singlet molecular oxygen (¹Δ_g) are derived.

Original language	English
Pages (from-to)	6220-6227
Number of pages	8
Journal	Journal of Physical Chemistry
Volume	94
Issue number	16
DOIs	https://doi.org/10.1021/j100379a014
State	Published - 1990
Externally published	Yes

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@article{52b339da072040a5a1b50d96f916d8e0,

title = "A theoretical study of solvent effects on the radiative deactivation of singlet molecular oxygen (1Δg O2)",

abstract = "Using a multiconfigurational self-consistent reaction field method for a molecule in a cavity we investigate the solvation effects on electronic total energies, force constants, and equilibrium bond lengths of the 1Δg and 3Σg- states of solvated O2. From these data transition red shifts of radiative deactivation of singlet molecular oxygen (1Δg) are derived.",

author = "Mikkelsen, \{Kurt V.\} and Hans {\AA}gren",

year = "1990",

doi = "10.1021/j100379a014",

language = "英语",

volume = "94",

pages = "6220--6227",

journal = "Journal of Physical Chemistry",

issn = "0022-3654",

publisher = "American Chemical Society",

number = "16",

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TY - JOUR

T1 - A theoretical study of solvent effects on the radiative deactivation of singlet molecular oxygen (1Δg O2)

AU - Mikkelsen, Kurt V.

AU - Ågren, Hans

PY - 1990

Y1 - 1990

N2 - Using a multiconfigurational self-consistent reaction field method for a molecule in a cavity we investigate the solvation effects on electronic total energies, force constants, and equilibrium bond lengths of the 1Δg and 3Σg- states of solvated O2. From these data transition red shifts of radiative deactivation of singlet molecular oxygen (1Δg) are derived.

AB - Using a multiconfigurational self-consistent reaction field method for a molecule in a cavity we investigate the solvation effects on electronic total energies, force constants, and equilibrium bond lengths of the 1Δg and 3Σg- states of solvated O2. From these data transition red shifts of radiative deactivation of singlet molecular oxygen (1Δg) are derived.

UR - https://www.scopus.com/pages/publications/0009594127

U2 - 10.1021/j100379a014

DO - 10.1021/j100379a014

M3 - 文章

AN - SCOPUS:0009594127

SN - 0022-3654

VL - 94

SP - 6220

EP - 6227

JO - Journal of Physical Chemistry

JF - Journal of Physical Chemistry

IS - 16

ER -

A theoretical study of solvent effects on the radiative deactivation of singlet molecular oxygen (¹Δ_g O₂)

Abstract

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