Open AccessAccurate Double Many-Body Expansion Potential Energy Surface for the Lowest Singlet State of Methylene
Author(s) -
Saju Joseph,
A. J. C. Varandas
Publication year - 2009
Publication title -
the journal of physical chemistry a
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.756
H-Index - 235
eISSN - 1520-5215
pISSN - 1089-5639
DOI - 10.1021/jp810600r
Subject(s) - chemistry , wave function , atomic physics , potential energy surface , potential energy , singlet state , multireference configuration interaction , ab initio , basis set , valence (chemistry) , complete active space , ground state , configuration interaction , molecular physics , computational chemistry , physics , density functional theory , excited state , organic chemistry
A single-sheeted double many-body expansion potential energy surface is reported for ground-state CH(2) by fitting accurate ab initio energies that have been semiempirically corrected by the double many-body-expansion scaled-external-correlation method. The energies of about 2500 geometries have been calculated using the multireference configuration interaction method, with the single diffusely corrected aug-cc-pVQZ basis set of Dunning and the full valence complete active space wave function as reference. The topographical features of the novel global potential energy surface are examined and compared with other potential energy surfaces.
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom