Nonadiabatic Transitions Through Tilted Avoided Crossings

نویسندگان

  • Volker Betz
  • Benjamin D. Goddard
چکیده

We investigate the transition of a quantum wave-packet through a onedimensional avoided crossing of molecular energy levels when the energy levels at the crossing point are tilted. Using superadiabatic representations, and an approximation of the dynamics near the crossing region, we obtain an explicit formula for the transition wavefunction. Our results agree extremely well with high precision ab-initio calculations.

برای دانلود 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

Accurate prediction of nonadiabatic transitions through avoided crossings.

In the case of one nuclear degree of freedom, we derive an explicit formula for the nuclear wave function transmitted through an avoided crossing, and show that it agrees to high accuracy with precise numerical calculations.

متن کامل

Comment on "Optical conversion of conical intersection to avoided crossing" by Y. Arasaki and K. Takatsuka, Phys. Chem. Chem. Phys., 2010, 12, 1239.

A recent paper in this journal proposed the conversion of conical intersections to avoided crossings by lowering the symmetry with an optical field. The article also claimed that the characters of nonadiabatic transitions caused by avoided crossings and conical intersections are qualitatively different. The present comment shows that this proposal and this claim result from an incorrect appreci...

متن کامل

Raman-induced avoided crossings in adiabatic optical potentials: Observation of lambda /8 spatial frequency in the distribution of atoms.

Chromium atoms traverse an optical potential and the resulting spatial distribution is measured by a new method. Atoms are collected on a substrate and an atomic force microscope is used to determine the flux as a function of position. An unexpectedly high spatial frequency ( /8) is found in the the atomic distribution. This is attributed to avoided crossings arising from Raman coherences induc...

متن کامل

Non-Born-Oppenheimer molecular dynamics.

Electronically nonadiabatic or non-Born-Oppenheimer (non-BO) chemical processes (photodissociation, charge-transfer, etc.) involve a nonradiative change in the electronic state of the system. Molecular dynamics simulations typically treat nuclei as moving classically on a single adiabatic potential energy surface, and these techniques are not immediately generalizable to non-BO systems due to t...

متن کامل

Trajectory-based nonadiabatic molecular dynamics without calculating nonadiabatic coupling in the avoided crossing case: trans↔cis photoisomerization in azobenzene.

We develop a novel method to simulate analytical nonadiabatic switching probability based on effective coupling and effective collision energy by using only electronic adiabatic potential energy surfaces and its gradients in the case of avoided crossing types of nonadiabatic transitions. In addition, the present method can keep the same time step for computing both on-the-fly trajectory and non...

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

برای دانلود 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

عنوان ژورنال:
  • SIAM J. Scientific Computing

دوره 33  شماره 

صفحات  -

تاریخ انتشار 2011