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Spin-extended hartree—fock indo calculations

✍ Scribed by Viliam Klimo; Jozef Tiňo

Publisher
Elsevier Science
Year
1977
Tongue
English
Weight
381 KB
Volume
46
Category
Article
ISSN
0009-2614

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✦ Synopsis

The spin~xtcnd~ Hertree-rock method in INDO approximation IS preqcntcd. ~ ¶c~techkin's EHF equations are soIvcd iteratively by the method of steepest descent. Efff spin and charge densities, ~uiiibrlum errergres and interatomic distances for some small radicals are compared with the results of the other open-fltcil methods.

📜 SIMILAR VOLUMES

Derivation of the extended Hartree-Fock
Derivation of the extended Hartree-Fock equations
✍ I. Mayer 📂 Article 📅 1971 🏛 Elsevier Science 🌐 English ⚖ 428 KB

Tfte extended Hartrar-Fcck WE?? wuations of t&e S&I praiiedcd scheme zre derived w~~o~~ tfre one-h approx-h&on u=d previously by Marttic: and L&i&c. The derktion is based on the ~rre$p~n~mg gerieEali?& BrlBouin theorem.

Unrestricted Hartree-Fock calculation of
Unrestricted Hartree-Fock calculation of spin densities in some xanthyl radicals
✍ N.K. Ray 📂 Article 📅 1968 🏛 Elsevier Science 🌐 English ⚖ 229 KB

Proton hyperfine coupling constants for some planar and non-planar xanthyl radicals are calculated by the unrestricted Hnrtree-Fock method and compared with the e.'cper-imental data. Recentlv ESR data has become available rll for-a se&s of xanthyl -radicals (see fig. 1). 'L this paper we make a sys