کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5395187 | 1392232 | 2011 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The SAC/SAC-CI studies of ground and low-lying electronic excited states of OClO, OClO+ and OClOâ
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The properties of the ground and low-lying electronic excited states of OClO, OClO+ and OClOâ are studied employing symmetry-adapted-cluster (SAC)/symmetry-adapted-cluster configuration interaction (SAC-CI) method. The geometry of the ground state of OClO is optimized by SAC method using different basis sets and the reasonable geometry of the ground state of OClO is obtained by SAC/6-311++G (2d, 2p) level. The properties of nine low-lying electronic excited states of OClO, such as geometries, vertical excitation energies, adiabatic excitation energies, transition dipole moments and oscillation strengths, are studied at SAC-CI method. By SAC-CI/6-311++G (2d, 2p) level, the geometries of ten electronic states of OClO+ are optimized and the adiabatic ionization potentials (AIP) and the vertical ionization potentials (VIP) of OClO+ are calculated. The geometries of six electronic states of OClOâ are optimized and the vertical detachment energies (VDE) and adiabatic detachment energies (ADE) of OClOâ are obtained. Comparing with the available experimental and previous theoretical data, the SAC/SAC-CI/6-311++G (2d, 2p) results are reliable.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 965, Issue 1, April 2011, Pages 41-46
Journal: Computational and Theoretical Chemistry - Volume 965, Issue 1, April 2011, Pages 41-46
نویسندگان
Hongfei Wang, Meishan Wang, Chuanlu Yang, Meizhong Ma,