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Medium effects on the properties of chemical systems: Electric and magnetic response of donor–acceptor systems within the polarizable continuum model

✍ Scribed by B. Mennucci; R. Cammi; J. Tomasi

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 369 KB
Volume: 75
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1999)75:4/5<767::aid-qua43>3.0.co;2-l

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✦ Synopsis

acceptor groups but have different structures. The analysis of medium effects on these and some other related molecules is here centered on water as solvent. Different Ž . computational approaches are exploited: CPHF and SOS for hyper polarizabilities, GIAO and LORG for magnetic shieldings, and GIAO also for VCD spectra.

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✍ Jacopo Tomasi; Roberto Cammi; Benedetta Mennucci 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 272 KB 👁 1 views

A summary of the outstanding characteristics of the polarizable Ž . continuum model PCM , compared with other effective Hamiltonian methods to treat chemical problems in solution, is accompanied with a more detailed exposition of the computational features recently introduced for the calculation of