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H/He Molecules in strong electric fields
Author(s) -
Gründler W.,
Steinke T.,
Walther P.
Publication year - 1990
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540110503
Subject(s) - atomic orbital , electric field , atomic physics , ionization , gaussian , electron , molecular orbital , field (mathematics) , molecule , chemistry , physics , molecular physics , computational chemistry , quantum mechanics , ion , mathematics , pure mathematics
Floating spherical Gaussian orbitals are used within a split‐shell description to calculate the properties of H, He, He + , H 2 , H + 2 , HeH + , and H + 3 in a strong uniform electric field. Accurate polarizabilities including their field strength dependence are obtained with two basis functions at most. Critical field strengths for ionization and deprotonation are determined for different orientations of molecules. Electron tunneling is described within the time dependent approach using floating Gaussian orbitals also.