On the Time-dependent Born-oppenheimer Approximation with Smooth Potential

نویسنده

  • Vania Sordoni
چکیده

We give a general reduction scheme for the study of the quantum propagator of molecular Schrr odinger operators with smooth potentials. This reduction is made up to innnitely (resp. exponentially) small error terms with respect to the inverse square root of the mass of the nuclei, depending on the C 1 (resp. analytic) smoothness of the interactions. Then we apply this result to the case when an electronic level is isolated from the rest of the spectrum of the electronic Hamiltonian.

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

The Time-dependent Born-oppenheimer Approximation

We explain why the conventional argument for deriving the time-dependent Born-Oppenheimer approximation is incomplete and review recent mathematical results, which clarify the situation and at the same time provide a systematic scheme for higher order corrections. We also present a new elementary derivation of the correct second-order time-dependent Born-Oppenheimer approximation and discuss as...

متن کامل

Molecular propagation through crossings and avoided crossings of electron energy levels

The time–dependent Born–Oppenheimer approximation describes the quantum mechanical motion of molecular systems. This approximation fails if a wavepacket propagates through an electron energy level crossing or “avoided crossing.” We discuss the various types of crossings and avoided crossings and describe what happens when molecular systems propagate through them. It is not practical to solve th...

متن کامل

A Time–Dependent Born–Oppenheimer Approximation with Exponentially Small Error Estimates

We present the construction of an exponentially accurate time–dependent Born– Oppenheimer approximation for molecular quantum mechanics. We study molecular systems whose electron masses are held fixed and whose nuclear masses are proportional to ǫ−4, where ǫ is a small expansion parameter. By optimal truncation of an asymptotic expansion, we construct approximate solutions to the time–dependent...

متن کامل

Non-Born-Oppenheimer correction to the H3+ potential from experimental data.

The spectrum of D3+ is analyzed using a spectroscopically determined effective H3+ potential [B. M. Dinelli, S. Miller, and J. Tennyson, J. Mol. Spectrosc. 1BS, 71 (1994)] and an accurate ab initio potential [G. C. Lie and D. Frye, J. Chem. Phys. 9B, 6784 (1992)]. Calculations suggest that the major error in the potential of Lie and Frye is due to the Born-Oppenheimer approximation. D3+ spectro...

متن کامل

The diagonal Born±Oppenheimer correction to molecular dynamical properties

We examine the e€ect of the diagonal Born±Oppenheimer correction on dynamics in two simple systems ± the Hooke's atom in an external harmonic potential and the collinear hydrogen exchange reaction. The transmission probability for the Hooke's atom, calculated within the Born±Oppenheimer approximation, is simply shifted in energy with respect to the exact result, and this is corrected by the dia...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2001