SCF CALCULATIONS OF THE NMR SHIELDING TENSOR FOR THE ETHYLENIC CARBON-ATOM IN C3CL4

M. Jaszunski; T. Helgaker; K. Ruud; P JORGENSEN; Keld L. Bak; H. Koch

SCF CALCULATIONS OF THE NMR SHIELDING TENSOR FOR THE ETHYLENIC CARBON-ATOM IN C3CL4

M. Jaszunski, T. Helgaker, K. Ruud, P JORGENSEN, Keld L. Bak, H. Koch

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Comment/debate/letter to the editor › Research › peer-review

Abstract

Large differences have been reported in previous SCF calculations of the NMR shielding tenser of the ethylenic carbon atom in tetrachlorocyclopropene. Our calculations show that these differences are due to the use of different molecular geometries, not to differences in the methods applied to obtain gauge-invariance.

Original language	English
Journal	Molecular Physics
Volume	85
Issue	3
Pages (from-to)	671-673
Number of pages	3
ISSN	0026-8976
Publication status	Published - 20 Jun 1995

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title = "SCF CALCULATIONS OF THE NMR SHIELDING TENSOR FOR THE ETHYLENIC CARBON-ATOM IN C3CL4",

abstract = "Large differences have been reported in previous SCF calculations of the NMR shielding tenser of the ethylenic carbon atom in tetrachlorocyclopropene. Our calculations show that these differences are due to the use of different molecular geometries, not to differences in the methods applied to obtain gauge-invariance.",

author = "M. Jaszunski and T. Helgaker and K. Ruud and P JORGENSEN and Bak, {Keld L.} and H. Koch",

year = "1995",

month = jun,

day = "20",

language = "English",

volume = "85",

pages = "671--673",

journal = "Molecular Physics",

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T1 - SCF CALCULATIONS OF THE NMR SHIELDING TENSOR FOR THE ETHYLENIC CARBON-ATOM IN C3CL4

AU - Jaszunski, M.

AU - Helgaker, T.

AU - Ruud, K.

AU - JORGENSEN, P

AU - Bak, Keld L.

AU - Koch, H.

PY - 1995/6/20

Y1 - 1995/6/20

N2 - Large differences have been reported in previous SCF calculations of the NMR shielding tenser of the ethylenic carbon atom in tetrachlorocyclopropene. Our calculations show that these differences are due to the use of different molecular geometries, not to differences in the methods applied to obtain gauge-invariance.

AB - Large differences have been reported in previous SCF calculations of the NMR shielding tenser of the ethylenic carbon atom in tetrachlorocyclopropene. Our calculations show that these differences are due to the use of different molecular geometries, not to differences in the methods applied to obtain gauge-invariance.

M3 - Comment/debate/letter to the editor

SN - 0026-8976

VL - 85

SP - 671

EP - 673

JO - Molecular Physics

JF - Molecular Physics

IS - 3

ER -

SCF CALCULATIONS OF THE NMR SHIELDING TENSOR FOR THE ETHYLENIC CARBON-ATOM IN C3CL4

Abstract

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