کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5391112 1505176 2006 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Hyperfine coupling constants for N2+, BO, AlO and GaO in rare gas matrices, using the polarizable continuum model
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Hyperfine coupling constants for N2+, BO, AlO and GaO in rare gas matrices, using the polarizable continuum model
چکیده انگلیسی
Rare gas matrix effects on hyperfine coupling constants of N2+, BO, AlO and GaO were investigated by performing density functional calculations with 6-311 + G(3df) basis sets, using the polarizable continuum model with dielectric constants ε from 1 to 2. Known experimental values of Aiso (27Al) for AlO correspond to ε values of about 1.1 in Ne (766 MHz), 1.75 in Ar (899 MHz), and 1.85 in Kr matrices (920 MHz). Aiso(M) of BO, AlO and GaO (MO) increases with ε, but Adip(M) and Adip(O) decrease, indicating that the s-spin density on M increases at the expense of p-spin densities on M and O.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 418, Issues 1–3, 25 January 2006, Pages 100-104
نویسندگان
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