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Atoms and molecules in cavities: A method for study of spatial confinement effects
Author(s) -
ZicovichWilson C.,
Jaskólski W.,
Planelles J.
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560540109
Subject(s) - molecule , basis (linear algebra) , projection (relational algebra) , simple (philosophy) , space (punctuation) , quantum , atom (system on chip) , rotation (mathematics) , hydrogen atom , basis set , boundary (topology) , exact solutions in general relativity , quantum dot , physics , molecular physics , statistical physics , quantum mechanics , geometry , mathematics , algorithm , computer science , mathematical analysis , group (periodic table) , philosophy , epistemology , embedded system , operating system
Abstract A general method for solving the problems of spatially confined quantum mechanical systems is proposed. The method works within the framework of the model space approximation. In the case of atoms and molecules trapped into any‐shape microscopic cavity (like molecular sieves or fullerenes), the method reduces to a simple modification of the commonly used basis‐set quantum chemical calculations. The modification consists of a particular rotation and projection in the model space, leading to solutions better adapted to the boundary conditions of the spatial confinement than the functions that describe the free systems. To illustrate how this method works, it has been applied to the hydrogen atom confined in a spherical well, near a hard wall and confined in a cubic box. The results are also compared to the exact solutions. © 1995 John Wiley & Sons, Inc.