Modified Born-Oppenheimer basis for nonadiabatic coupling: Application to the vibronic spectrum of HD

Inbal Tuvi-Arad, Y. B. Band

نتاج البحث: نشر في مجلةمقالةمراجعة النظراء

ملخص

Nonadiabatic matrix elements, when computed using a Born-Oppenheimer (BO) basis, do not vanish asymptotically because the motion of the electrons with the nuclei at large internuclear separations is not taken into account. We apply a method suggested by Delos [Rev. Mod. Phys. 53, 287 (1981)] to include the effect of electron translation factors in a quantum-mechanical framework, thus correcting the BO basis to incorporate proper boundary conditions. We calculate the nonadiabatic matrix elements for H+2 and its isotopic variants. We focus our calculations on HD+, for which experimental results exist, and calculate its vibronic spectrum. This is the first application of this method to calculate high precision spectroscopic information for molecular systems.

اللغة الأصليةالإنجليزيّة
الصفحات (من إلى)5808-5823
عدد الصفحات16
دوريةJournal of Chemical Physics
مستوى الصوت111
رقم الإصدار13
المعرِّفات الرقمية للأشياء
حالة النشرنُشِر - 1 أكتوبر 1999
منشور خارجيًانعم

بصمة

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