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Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants

✍ Scribed by Gustavo E. Scuseria; Rubén H. Contreras

Publisher: Springer
Year: 1981
Tongue: English
Weight: 675 KB
Volume: 59
Category: Article
ISSN: 1432-2234
DOI: 10.1007/bf02402405

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📜 SIMILAR VOLUMES

Unrestricted Hartree-Fock instabilities

Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants

✍ Gustavo E. Scuseria; Rubén H. Contreras 📂 Article 📅 1980 🏛 Springer 🌐 English ⚖ 675 KB

Some INDO calculations of fluorine-nitro

Some INDO calculations of fluorine-nitrogen spin–spin coupling constants

✍ Tun Khin; S. Duangthai; G. A. Webb 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 351 KB

## Abstract INDO parameterized calculations of ^n^__J__(^19^F^15^N) are reported where __n__=1, 2, 3, 4 and 5. The calculations are performed within the sum‐over‐states perturbation and self‐consistent perturbation frameworks. In general, satisfactory agreement between both sets of calculated resul

A CNDO and INDO calculation of nuclear s

A CNDO and INDO calculation of nuclear spin-spin coupling constants in HF, HF2−and H2F3−

✍ A. Azman; B. Borštnik; J. Koller 📂 Article 📅 1969 🏛 Springer 🌐 English ⚖ 85 KB

Inclusion of hydrogen p orbitals in the

Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. III: INDO CHF calculations of orbital and dipolar contributions to spin–spin coupling constants involving protons

✍ J. C. Facelli; R. H. Contreras 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 497 KB

## Abstract The self‐consistent perturbation theory is used to calculate noncontract contributions to spin–spin coupling constants involving protons. Molecular wave functions were obtained with a modified version of the INDO method which includes hydrogen 2__p__ orbitals in its basis set. It is fou