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Transition moment closure tests for ethylene
Author(s) -
Martin Richard L.,
McMurchie Larry E.,
Davidson Ernest R.
Publication year - 1978
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.560130202
Subject(s) - atomic orbital , gaussian , moment closure , basis set , moment (physics) , atomic physics , chemistry , physics , computational chemistry , quantum mechanics , thermodynamics , molecule , turbulence , electron
The completeness of a basis set for ethylene is examined relative to its ability to describe transition moments. The double zeta (Dunning contraction) plus polarization plus Rydberg Cartesian Gaussian set does much better for length than for velocity moments. An attempt is made to interpret the transition moment sums for the occupied orbitals.