کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5375703 | 1504306 | 2008 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The 3EÂ ÃÂ E, 4EÂ ÃÂ E and 5EÂ ÃÂ E Jahn-Teller Hamiltonians of trigonal systems
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The vibronic Hamiltonians describing linear and quadratic Jahn-Teller coupling as well as spin-orbit coupling in ME states of trigonal systems are derived for the spin multiplicities M=3,4,5, starting from the microscopic Breit-Pauli spin-orbit operator. The 2MÃ2M Hamiltonian matrices in a diabatic spin-electronic basis are obtained by the expansion of the Hamiltonian in powers of the Jahn-Teller active normal mode. It is shown that the MEÂ ÃÂ E Jahn-Teller Hamiltonians can be made block-diagonal by the transformation to an alternative diabatic basis which mixes electronic orbital and spin projections. The adiabatic potential-energy surfaces and the adiabatic electronic wave functions are obtained in analytical form. In systems with an odd number of electrons (and thus even spin multiplicity) the Jahn-Teller effect is quenched by strong spin-orbit coupling and the adiabatic potential-energy surfaces are strictly two-fold degenerate (Kramer's degeneracy). In systems with an even number of electrons (and thus odd spin multiplicity), two of the 2M adiabatic potentials exhibit an EÂ ÃÂ E Jahn-Teller effect which is unaffected by the spin-orbit interaction. The geometric phases of the adiabatic electronic wave functions are those of the 2EÂ ÃÂ E Jahn-Teller effect with and without spin-orbit coupling, respectively.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 352, Issues 1â3, 3 September 2008, Pages 125-134
Journal: Chemical Physics - Volume 352, Issues 1â3, 3 September 2008, Pages 125-134
نویسندگان
Leonid V. Poluyanov, Wolfgang Domcke,