Adiabatic to Diabatic Transformation and Nuclear Dynamics on Diabatic Hamiltonian Constructed by Using Ab Initio Potential Energy Surfaces and Non-adiabatic ... View Full Text


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Chapter Info

DATE

2011-10-01

AUTHORS

Amit Kumar Paul , Somrita Ray , Satrajit Adhikari

ABSTRACT

The non-adiabatic coupling terms (NACTs) among the electronic states 22E′ and 12A1′ of Na3 system demonstrate the numerical validity of so called “Curl Condition” and thus such states closely form a sub-Hilbert space. For this subspace, we employ the NAC terms to solve the “Adiabatic–Diabatic Transformation (ADT)” equations to obtain the functional form of the transformation angles and pave the way to construct the continuous and single valued diabatic potential energy surface matrix. Nuclear dynamics has been carried out on those diabatic surfaces to reproduce the experimental spectrum for system B of Na3 cluster and thereby, to explore the numerical validity of the theoretical development on beyond Born–Oppenheimer approach for adiabatic to diabatic transformation. More... »

PAGES

281-299

Book

TITLE

Vibronic Interactions and the Jahn-Teller Effect

ISBN

978-94-007-2383-2
978-94-007-2384-9

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/978-94-007-2384-9_15

DOI

http://dx.doi.org/10.1007/978-94-007-2384-9_15

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1045859895


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