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Ab initio molecular calculations with pseudopotentials: Calculations of double‐zeta quality on ethylene, acetylene, and water
Author(s) -
Gáspár R.,
Gáspár R.
Publication year - 1982
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.560220216
Subject(s) - acetylene , ethylene , lone pair , ab initio , molecule , chemistry , double bond , ab initio quantum chemistry methods , carbon fibers , triple bond , computational chemistry , materials science , organic chemistry , composite number , catalysis , composite material
Calculations with pseudopotentials of double‐zeta quality have been performed on ethylene, acetylene, and water molecules. A description of the carbon–carbon double and triple bonds is presented in the framework of the pseudo‐ FSGO method. A possible model of the oxygen lone pairs has been established and its functioning has been proved by calculations on the water molecule.