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- W1998038594 abstract "The effects of the intermolecular interaction on dipole moment (μ), the mean (α) and anisotropy (Δα) of the polarizability, and the first and second hyperpolarizabilities (β and γ, respectively) of HCN−HF and HNC−HF complexes have been calculated in finite-field approach. The augmented correlation-consistent basis sets x-aug-cc-pVXZ (x = s, d, t; X = D, T, Q) are employed to study the effects of the basis sets. Using the d-aug-cc-pVTZ basis set, we calculated the electric properties at the coupled-cluster theory with single and double substitutions and perturbatively linked triple excitations, CCSD(T) level. The electron correlation effects for those electric properties are discussed. The value of each electric property calculated for HCN−HF is less than that for HNC−HF. The μ = 2.2918 au, α = 23.186 au, Δα = 14.393 au, β = −6.03 au, and γ = 2553.4 au for HCN−HF; μ = 2.3338 au, α = 24.383 au, Δα = 14.875 au, β = 7.60 au, and γ = 3049.3 au for HNC−HF. The electric properties coming from the interaction parts are as follows: μint = 0.3908 au (17.1%), αint = 0.181 au (0.8%), Δαint = 4.300 au (29.9%), βint = 6.02 au (−99.8%), and γint = −492.0 au (−19.3%) for HCN−HF; μint = 0.4080 au (17.5%), αint = −0.084 au (0.3%), Δαint = 5.041 au (33.9%), βint = −7.20 au (−94.7%), and γint = −931.7 au(−30.6%) for HNC−HF. The estimated electron correlation corrections are βcorr = 6.59 au and γcorr = 549.2 au for HCN−HF and βcorr = −9.49 au and γcorr = 1056.5 au for HNC−HF." @default.
- W1998038594 created "2016-06-24" @default.
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- W1998038594 date "2003-07-23" @default.
- W1998038594 modified "2023-10-17" @default.
- W1998038594 title "Ab Initio Study of the Interaction Hyperpolarizabilities of HCN−HF and HNC−HF Complexes" @default.
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- W1998038594 doi "https://doi.org/10.1021/jp034878z" @default.
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