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- W119777028 abstract "Abstract Adiabatic and diabatic potential energy surfaces (PESs) of the ground and the first excited electronic states for the interaction of C2 ( X 1 Σ g + , a 3 Π u ) +H ( 2 S ) system have been computed from the ab initio multi-reference configuration interaction wave functions including Davidson correction (MRCI + Q), using the augmented correlation-consistent valence quadruple-zeta (aug-cc-pVQZ) basis set of Dunning. Mixing angle and coupling potential have been calculated for all selected ab initio geometries. The C2 bond length was fixed at the experimental equilibrium distance r e = 2.348 bohr of C2 ( X 1 Σ g + ) state. Quantum mechanical coupled states rotational dynamics application has been done on the ground adiabatic and diabatic PESs." @default.
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- W119777028 date "2014-07-01" @default.
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- W119777028 title "Potential energy surfaces for the C2<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML altimg=si74.gif overflow=scroll><mml:mrow><mml:mo stretchy=false>(</mml:mo><mml:msup><mml:mrow><mml:mi>X</mml:mi></mml:mrow><mml:mrow><mml:mn>1</mml:mn></mml:mrow></mml:msup><mml:msubsup><mml:mrow><mml:mi mathvariant=normal>Σ</mml:mi></mml:mrow><mml:mrow><mml:mi>g</mml:mi></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msubsup><mml:mtext>,</mml:mtext><mml:msup><mml:mrow><mml:mi>a</mml:mi…" @default.
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- W119777028 doi "https://doi.org/10.1016/j.cplett.2014.05.052" @default.
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