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Many‐body calculation of the electric field gradient in the hydrogen molecule
Author(s) -
Itagaki T.,
Saika A.
Publication year - 1980
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.560180617
Subject(s) - gaussian , electric field , perturbation theory (quantum mechanics) , electronic correlation , basis (linear algebra) , physics , statistical physics , perturbation (astronomy) , electron , computational chemistry , atomic physics , chemistry , quantum mechanics , mathematics , geometry
Abstract The electric field gradient in the hydrogen molecule has been calculated by diagrammatic many‐body perturbation theory ( MBPT ) in Gaussian basis sets. The procedure through third order in electron correlation gives a value for the field gradient of 0.34041 a.u., which is 0.8% greater than the accurate value. The result is discussed in terms of the completeness of the basis sets and the convergence of the perturbation expansion.