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• W2046549743 abstract "The three lowest potential energy surfaces, Σ, Πx and Πy of the Van der Waals complex Cl(2P)+CH4(X1A1) are derived from accurate ab initio calculations for the vertex, edge and face geometries. The restricted coupled cluster singles, doubles and non-iterative triples excitations [RCCSD(T)] level of theory is applied with a large basis set. The global Van der Waals minimum, which is 348cm−1 deep, occurs at R=3.3 Å on the Σ surface and is located in the vicinity of the face arrangement." @default.
• W2046549743 created "2016-06-24" @default.
• W2046549743 creator A5024324146 @default.
• W2046549743 date "2002-06-01" @default.
• W2046549743 modified "2023-09-23" @default.
• W2046549743 title "Ab initio calculations and modeling of diabatic potential energy surfaces for the Van der Waals complex Cl(2P)⋯CH4(X1A1)" @default.
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• W2046549743 doi "https://doi.org/10.1016/s0009-2614(02)00718-2" @default.
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