Premium
Wellenmechanische untersuchungen am 2‐buten unter berücksichtigung aller elektronen
Author(s) -
Janoschek R.,
Preuss H.
Publication year - 1969
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.560030611
Subject(s) - ionization energy , atomic physics , ionization , electron , physics , chemistry , computational chemistry , nuclear physics , ion , quantum mechanics
2‐butene has been investigated for different nuclear positions taking all 32 electrons into account, using the SCF – MO – LC ( LCGO ) method. The calculations show that the energy of the trans ‐form is 1.1 kcal/mol lower than that of the cis ‐form. The potential curve between these two forms is shown graphically. The ionization energy was estimated to be 9.0 eV.