Study of the electronic states of the allyl radical using spin-coupled valence bond theory

J M  Oliva; J  Gerratt; D L  Cooper; P B  Karadakov; M  Raimondi

Study of the electronic states of the allyl radical using spin-coupled valence bond theory

J M Oliva, J Gerratt, D L Cooper, P B Karadakov, M Raimondi

Chemistry

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

Abstract

The spin-coupled valence bond method is used to study the doublet valence excited states and the n=3 Rydberg excited states of the allyl radical below the first ionization potential 8.13 eV. The calculations included three pi electrons in the active space. Our results are close to those resulting from the most extensive MO-CI calculations reported to date. The spin-coupled VB approach has an advantage of providing a compact description of the various states. (C) 1997 American Institute of Physics.

Original language	English
Pages (from-to)	3663-3672
Number of pages	10
Journal	Journal of Chemical Physics
Volume	106
Issue number	9
Publication status	Published - 1 Mar 1997

Keywords

MULTIPHOTON IONIZATION SPECTROSCOPY
GAUSSIAN BASIS FUNCTIONS
ATOMIC BASIS SETS
FIRST-ROW ATOMS
MOLECULAR CALCULATIONS
SPECTRUM
CONTRACTION
ABINITIO
BAND

Cite this

@article{98484bdc5f464ee3b90e277ec9f4a789,

title = "Study of the electronic states of the allyl radical using spin-coupled valence bond theory",

abstract = "The spin-coupled valence bond method is used to study the doublet valence excited states and the n=3 Rydberg excited states of the allyl radical below the first ionization potential 8.13 eV. The calculations included three pi electrons in the active space. Our results are close to those resulting from the most extensive MO-CI calculations reported to date. The spin-coupled VB approach has an advantage of providing a compact description of the various states. (C) 1997 American Institute of Physics.",

keywords = "MULTIPHOTON IONIZATION SPECTROSCOPY, GAUSSIAN BASIS FUNCTIONS, ATOMIC BASIS SETS, FIRST-ROW ATOMS, MOLECULAR CALCULATIONS, SPECTRUM, CONTRACTION, ABINITIO, BAND",

author = "Oliva, {J M} and J Gerratt and Cooper, {D L} and Karadakov, {P B} and M Raimondi",

year = "1997",

month = mar,

day = "1",

language = "English",

volume = "106",

pages = "3663--3672",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "9",

}

TY - JOUR

T1 - Study of the electronic states of the allyl radical using spin-coupled valence bond theory

AU - Oliva, J M

AU - Gerratt, J

AU - Cooper, D L

AU - Karadakov, P B

AU - Raimondi, M

PY - 1997/3/1

Y1 - 1997/3/1

N2 - The spin-coupled valence bond method is used to study the doublet valence excited states and the n=3 Rydberg excited states of the allyl radical below the first ionization potential 8.13 eV. The calculations included three pi electrons in the active space. Our results are close to those resulting from the most extensive MO-CI calculations reported to date. The spin-coupled VB approach has an advantage of providing a compact description of the various states. (C) 1997 American Institute of Physics.

AB - The spin-coupled valence bond method is used to study the doublet valence excited states and the n=3 Rydberg excited states of the allyl radical below the first ionization potential 8.13 eV. The calculations included three pi electrons in the active space. Our results are close to those resulting from the most extensive MO-CI calculations reported to date. The spin-coupled VB approach has an advantage of providing a compact description of the various states. (C) 1997 American Institute of Physics.

KW - MULTIPHOTON IONIZATION SPECTROSCOPY

KW - GAUSSIAN BASIS FUNCTIONS

KW - ATOMIC BASIS SETS

KW - FIRST-ROW ATOMS

KW - MOLECULAR CALCULATIONS

KW - SPECTRUM

KW - CONTRACTION

KW - ABINITIO

KW - BAND

M3 - Article

SN - 0021-9606

VL - 106

SP - 3663

EP - 3672

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 9

ER -