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The ground state of BeH
Author(s) -
Mulliken Robert S.
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.560050812
Subject(s) - ground state , dissociation (chemistry) , bond dissociation energy , atomic physics , digital computer , chemistry , physics , engineering , computer engineering
Digital computer calculations in SCF MO approximation on the ground state of BeH from 2.0 a.u. out to dissociation are reported. There are two MO solutions differing in the forms, energies, and populations of the 2σ and 3σ MO's. One (1σ 2 2σ 2 3σ) minimizes the energy out to 4.26 a.u., the other (1σ 2 2σ'3σ' 2 ) at larger values.