Published May 1977
| Version v1
Journal article
Finite perturbation studies of magnetic susceptibility and shielding with GIAO
Description
The magnetic susceptibility tensor and proton and fluorine magnetic shielding tensors are calculated for F2 and (FHF)- using an ab initio finite perturbation method with gauge-invariant atomic orbitals (GIAO). The discussion of the basis set deficiency shows that the calculated values for the susceptibilities are reliable. Simple additivity (Pascal rule) for the susceptibility is confirmed. (orig.)
Abstract (German)
Fuer F2 und (FHF)- wird der Tensor der magnetischen Suszeptibilitaet und der magnetische Abschirmtensor unter Verwendung einer ab initio endlichen Stoerungsmethode mit eichinvarianten Atomzustaenden (GIAO) berechnet. Eine Diskussion der Schwaechen der Basiszustaende zeigt, dass die berechneten Suszeptibilitaeten zuverlaessig sind. Die einfache Additivitaet (Pascal'sches Gesetz) der Suszeptibilitaeten ist gewaehrleistet. (orig.)Additional details
Identifiers
Publishing Information
- Journal Title
- Zeitschrift für Naturforschung A
- Journal Volume
- 32
- Journal Issue
- 5
- Series
- Z. Naturforsch., A.
- Journal Page Range
- 411-414
- ISSN
- 1865-7109
INIS
- Country of Publication
- Germany
- Country of Input or Organization
- Germany
- INIS RN
- 8335864
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- FIELD THEORIES; FLUORINE; HYDROFLUORIC ACID; MAGNETIC SUSCEPTIBILITY; MOLECULES; NUMERICAL SOLUTION; PERTURBATION THEORY; TENSORS
- Descriptors DEC
- ELEMENTS; FLUORINE COMPOUNDS; HALOGEN COMPOUNDS; HALOGENS; HYDROGEN COMPOUNDS; INORGANIC ACIDS; MAGNETIC PROPERTIES; NONMETALS; PHYSICAL PROPERTIES
Optional Information
- Notes
- 2 tabs.; 14 refs.; Updated automatically by Metadata and Full-Text Enrichment Agent