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1993•Zeitschrift für Naturforschung AOpen access

Ab initio Study of the Electric Field Gradients in SCl2

Jiahu Wang, Vedene H. Smith

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Abstract

Abstract The electric field gradients (EFG) in SCl2 have been computed with both self-consistent-field (SCF) and configuration-interaction (Cl) methods. The predicted EFG, along with the nuclear quadrupole moment QN of 35Cl and 37Cl from other sources, allows us to compare theoretical quadrupole coupling constants with new experimental results. The best values obtained agree with the experiment within 3%. It has been found that the principal axis of the coupling tensor does not coincide with the S-Cl internuclear axis, and the tilt angle has been predicted close to that from experiment.

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Abstract The electric field gradients (EFG) in SCl2 have been computed with both self-consistent-field (SCF) and configuration-interaction (Cl) methods. The predicted EFG, along with the nuclear quadrupole moment QN of 35Cl and 37Cl from other sources, allows us to compare theoretical quadrupole coupling constants with new experimental results. The best values obtained agree with the experiment within 3%. It has been found that the principal axis of the coupling tensor does not coincide with the S-Cl internuclear axis, and the tilt angle has been predicted close to that from experiment.

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Available abstract

Abstract The electric field gradients (EFG) in SCl2 have been computed with both self-consistent-field (SCF) and configuration-interaction (Cl) methods. The predicted EFG, along with the nuclear quadrupole moment QN of 35Cl and 37Cl from other sources, allows us to compare theoretical quadrupole coupling constants with new experimental results. The best values obtained agree with the experiment within 3%. It has been found that the principal axis of the coupling tensor does not coincide with the S-Cl internuclear axis, and the tilt angle has been predicted close to that from experiment.

Key concepts: Quadrupole, Electric field gradient, Principal axis theorem, Tilt (camera), Coupling constant, Tensor (intrinsic definition), Coupling (piping), Electric field

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