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Reply to comment by farnell and ogilvie on “ab initio calculations of doublet states of NH+”

✍ Scribed by Koichi Yamashita; Satoshi Yabushita; Keiji Morokuma; Isao Kusunoki


Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
149 KB
Volume
137
Category
Article
ISSN
0009-2614

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✦ Synopsis


The effects of perturbation due to the spin-orbit interactions between the X % and a'% -states on the X-A % -and X-B *A transition moments of NH+ are investigated.


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✍ Rosanna Bonaccorsi; Jocopo Tomasi; Christopher A. Reynolds; C. Thomson 📂 Article 📅 1988 🏛 John Wiley and Sons 🌐 English ⚖ 427 KB 👁 1 views

A number of important reactions involved in the formation and metabolism of N-nitrosamines have been studied using a modified reaction field method which treats the solute quantum mechanically and the solvent as a polarized dielectric.