Multipole polarizabilities and long-range interactions of the fluorine atom

O ZATSARINNY; K BARTSCHAT; James Mitroy; Jun-Yi Zhang

Multipole polarizabilities and long-range interactions of the fluorine atom

O ZATSARINNY, K BARTSCHAT, James Mitroy, Jun-Yi Zhang

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

Abstract

The polarizabilities of the ground state of fluorine are determined by the box-based B -spline configuration-interaction method. The ground-state static and tensor polarizabilities are calculated as ?d =3.49 a 0 3 and ?2 =0.303 a0 3, respectively. The resulting excitation matrix elements are employed to compute the interatomic dispersion interactions for the HF and F2 molecules. � 2009 American Institute of Physics.

Original language	English
Pages (from-to)	124310-
Journal	Journal of Chemical Physics
Volume	130
Publication status	Published - 2009

Cite this

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title = "Multipole polarizabilities and long-range interactions of the fluorine atom",

abstract = "The polarizabilities of the ground state of fluorine are determined by the box-based B -spline configuration-interaction method. The ground-state static and tensor polarizabilities are calculated as ?d =3.49 a 0 3 and ?2 =0.303 a0 3, respectively. The resulting excitation matrix elements are employed to compute the interatomic dispersion interactions for the HF and F2 molecules. � 2009 American Institute of Physics.",

keywords = "Fluorine, Ground state, B splines, Configuration-interaction methods, Dispersion interactions, Excitation matrixes, Fluorine atoms, Long-range interactions, Multipole, Polarizabilities, Tensor polarizabilities, Splines",

author = "O ZATSARINNY and K BARTSCHAT and James Mitroy and Jun-Yi Zhang",

year = "2009",

language = "English",

volume = "130",

pages = "124310--",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

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TY - JOUR

T1 - Multipole polarizabilities and long-range interactions of the fluorine atom

AU - ZATSARINNY, O

AU - BARTSCHAT, K

AU - Mitroy, James

AU - Zhang, Jun-Yi

PY - 2009

Y1 - 2009

N2 - The polarizabilities of the ground state of fluorine are determined by the box-based B -spline configuration-interaction method. The ground-state static and tensor polarizabilities are calculated as ?d =3.49 a 0 3 and ?2 =0.303 a0 3, respectively. The resulting excitation matrix elements are employed to compute the interatomic dispersion interactions for the HF and F2 molecules. � 2009 American Institute of Physics.

AB - The polarizabilities of the ground state of fluorine are determined by the box-based B -spline configuration-interaction method. The ground-state static and tensor polarizabilities are calculated as ?d =3.49 a 0 3 and ?2 =0.303 a0 3, respectively. The resulting excitation matrix elements are employed to compute the interatomic dispersion interactions for the HF and F2 molecules. � 2009 American Institute of Physics.

KW - Fluorine

KW - Ground state

KW - B splines

KW - Configuration-interaction methods

KW - Dispersion interactions

KW - Excitation matrixes

KW - Fluorine atoms

KW - Long-range interactions

KW - Multipole

KW - Polarizabilities

KW - Tensor polarizabilities

KW - Splines

M3 - Article

SN - 0021-9606

VL - 130

SP - 124310-

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

ER -

Multipole polarizabilities and long-range interactions of the fluorine atom

Abstract

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