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Analytical potential energy surface for O+C2H2 system

✍ Scribed by Garashchuk, Sophya; Rassolov, Vitaly A.; Braams, Bastiaan J.


Book ID
121290143
Publisher
Elsevier Science
Year
2013
Tongue
English
Weight
444 KB
Volume
588
Category
Article
ISSN
0009-2614

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At the correlation-consistent polarized-valence quadruple-zeta complete active space self-consistent field second-order configuration interaction level of ab initio theory (cc-pVQZ CASSCF-SOCI), we calculated 129 points on the ground electronic state potential energy surface of the water dication H(