Affiliation:
1. School of Chemical Sciences Indian Association for the Cultivation of Science Jadavpur Kolkata India
Abstract
AbstractThe “accuracy” of diabatic Hamiltonian matrix elements solely depends on the level of ab initio calculation and on the included set of coupled electronic manifold forming a “true” sub‐Hilbert space (SHS). If ab initio calculations are performed with enough accuracy, existence of SHS can be validated only when the Curl Condition attains zero within numerical precision. For the first time, we depict a theoretical and algorithmic formulation on the calculation of Curl Condition to demonstrate the existence of SHS on molecular processes or chemical reactions.
Funder
Council of Scientific and Industrial Research, India
Department of Science and Technology, Ministry of Science and Technology, India
Science and Engineering Research Board
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics
Cited by
1 articles.
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