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Potential curve for linear symmetric H 3
Author(s) -
Liu B.
Publication year - 2009
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.560050815
Subject(s) - convergence (economics) , order (exchange) , atomic orbital , mathematics , approximation error , upper and lower bounds , mathematical analysis , computational chemistry , physics , chemistry , quantum mechanics , finance , economics , economic growth , electron
The configuration interaction (CI) method is applied to calculate the potential curve for linear symmetric H 3 . The configurations are constructed from pseudo‐natural orbitals in order to improve the convergence of the CI expansion. The computed barrier energy is 10.1 kcal. This is an upper bound and has a probable error of 0.5 kcal. The method used in this calculation is critically evaluated and specifications of a projected calculation to reduce the error to less than 0.2 kcal are given.