Molecular hyperfine-structure calculations using an uncoupled representation

S. H. Young; S. G. Kukolich

doi:10.1080/00268979000101731

Molecular hyperfine-structure calculations using an uncoupled representation

S. H. Young, S. G. Kukolich

Chemistry and Biochemistry

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

Abstract

Matrix elements and a computational procedure are presented for the calculation of hyperfine splitting of rotational energy levels of a molecule containing an arbitrary number of nuclear spins. The uncoupled representation is used to obtain a more direct and unambiguous procedure. Matrix elements are given for the quadrupole, spin-spin, spin-rotation and Stark-effect interactions. Results of calculations are discussed for the case of three equivalent spins of 1=1. Example calculations are given for Stark splittings of two MASER states of acetonitrile.

Original language	English (US)
Pages (from-to)	181-192
Number of pages	12
Journal	Molecular Physics
Volume	71
Issue number	1
DOIs	https://doi.org/10.1080/00268979000101731
State	Published - Sep 1990

ASJC Scopus subject areas

Biophysics
Molecular Biology
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1080/00268979000101731

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title = "Molecular hyperfine-structure calculations using an uncoupled representation",

abstract = "Matrix elements and a computational procedure are presented for the calculation of hyperfine splitting of rotational energy levels of a molecule containing an arbitrary number of nuclear spins. The uncoupled representation is used to obtain a more direct and unambiguous procedure. Matrix elements are given for the quadrupole, spin-spin, spin-rotation and Stark-effect interactions. Results of calculations are discussed for the case of three equivalent spins of 1=1. Example calculations are given for Stark splittings of two MASER states of acetonitrile.",

author = "Young, {S. H.} and Kukolich, {S. G.}",

note = "Funding Information: This work was supported by the National Science Foundation. Acknowledgment is made to the donors of the Petroleum Research Fund, administered by the American Chemical Society, for partial support of this research. We thank Paul Helminger for helpful discussions on this work.",

year = "1990",

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AU - Young, S. H.

AU - Kukolich, S. G.

N1 - Funding Information: This work was supported by the National Science Foundation. Acknowledgment is made to the donors of the Petroleum Research Fund, administered by the American Chemical Society, for partial support of this research. We thank Paul Helminger for helpful discussions on this work.

PY - 1990/9

Y1 - 1990/9

N2 - Matrix elements and a computational procedure are presented for the calculation of hyperfine splitting of rotational energy levels of a molecule containing an arbitrary number of nuclear spins. The uncoupled representation is used to obtain a more direct and unambiguous procedure. Matrix elements are given for the quadrupole, spin-spin, spin-rotation and Stark-effect interactions. Results of calculations are discussed for the case of three equivalent spins of 1=1. Example calculations are given for Stark splittings of two MASER states of acetonitrile.

AB - Matrix elements and a computational procedure are presented for the calculation of hyperfine splitting of rotational energy levels of a molecule containing an arbitrary number of nuclear spins. The uncoupled representation is used to obtain a more direct and unambiguous procedure. Matrix elements are given for the quadrupole, spin-spin, spin-rotation and Stark-effect interactions. Results of calculations are discussed for the case of three equivalent spins of 1=1. Example calculations are given for Stark splittings of two MASER states of acetonitrile.

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Molecular hyperfine-structure calculations using an uncoupled representation

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