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MRD-CI calculations of proton affinity within the ab initio method for approximation of the frozen molecular fragment

✍ Scribed by S. Roszak; P. C. Hariharan; Joyce J. Kaufman; W. S. Koski

Publisher: John Wiley and Sons
Year: 1990
Tongue: English
Weight: 334 KB
Volume: 11
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540110910

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✦ Synopsis

The method of approximation of the frozen molecular fragment (FMF) we derived has been applied to calculations of proton affinities. Results are in good agreement with experimental data and extended basis set calculations.

📜 SIMILAR VOLUMES

An ab initio method for approximation of

An ab initio method for approximation of the frozen molecular fragment

✍ S. Roszak; P. C. Hariharan; Joyce J. Kaufman 📂 Article 📅 1990 🏛 John Wiley and Sons 🌐 English ⚖ 294 KB

An ab initio method for calculation on many-electron molecular systems with the approximation of the inactive part of a molecule by frozen molecular fragment is presented. In the following method the SCF calculations are performed in two series. First the molecular orbitals resulting from the first