Hierarchical construction of finite diabatic sets by Mathieu functions

R. Englman, A. Yahalom, M. Baer

نتاج البحث: نشر في مجلةمقالةمراجعة النظراء

12 اقتباسات (Scopus)

ملخص

An extension is given for the standard two component model of adiabatic, Born-Oppenheimer (BO) electronic states in a polyatonic molecule, by use of Mathieu functions of arbitrary order. The curl or compatibility conditions for the construction of a diabatic set of states based on a finite-dimensional subset of BO states are not satisfied exactly. It is shown, however, that, by successively adding higher order Mathieu functions to the BO set, the compatibility conditions are satisfied with increasingly better accuracy. We then generalize to situations in which the nonadiabatic couplings (the dynamic corrections to the BO approximation) are small (though not necessarily zero) between a finite-dimensional BO subset and the rest of the BO states. We prove that approximate diabatic sets exist, with an error that is of the order of the square of the neglected nonadiabatic couplings.

اللغة الأصليةالإنجليزيّة
الصفحات (من إلى)266-272
عدد الصفحات7
دوريةInternational Journal of Quantum Chemistry
مستوى الصوت90
رقم الإصدار1
المعرِّفات الرقمية للأشياء
حالة النشرنُشِر - 5 أكتوبر 2002

بصمة

أدرس بدقة موضوعات البحث “Hierarchical construction of finite diabatic sets by Mathieu functions'. فهما يشكلان معًا بصمة فريدة.

قم بذكر هذا