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1.	Norman, Patrick, et al. (author) First principle calculations of dipole-dipole dispersion coefficients for the ground and first π → π∗ excited states of some azabenzenes 2004 In: Journal of Computational Methods in Sciences and Engineering. - : IOS Press. - 1472-7978 .- 1875-8983. ; 4:3, s. 321-332 Journal article (peer-reviewed)abstract The complex polarization propagator method has been applied to the calculation of dipole-dipole dispersion coefficients (also known as C6 coefficients) of pyridine, pyrazine, and s-tetrazine. These calculations refer to the electronic ground states as well as the first excited states of π → π∗ character. It is argued that accurate ground state dispersion coefficients are obtained with density functional theory using the B3LYP exchange-correlation functional. The proposed values for the C6 coefficients of pyridine, pyrazine, and s-tetrazine in their ground states are 1543 a.u., 1398 a.u., and 1014 a.u., respectively. Multi-configurational complete active space calculations are performed on these compounds in their respective π → π∗ excited state. The isotropic averages of the frequency-dependent polarizabilities are smaller in the excited states, but the effective frequencies-defined in the London-van der Waals dispersion relation-are on the other hand larger.

Norman, Patrick, et al. (author)
First principle calculations of dipole-dipole dispersion coefficients for the ground and first π → π∗ excited states of some azabenzenes
2004
In: Journal of Computational Methods in Sciences and Engineering. - : IOS Press. - 1472-7978 .- 1875-8983. ; 4:3, s. 321-332
Journal article (peer-reviewed)abstract
- The complex polarization propagator method has been applied to the calculation of dipole-dipole dispersion coefficients (also known as C6 coefficients) of pyridine, pyrazine, and s-tetrazine. These calculations refer to the electronic ground states as well as the first excited states of π → π∗ character. It is argued that accurate ground state dispersion coefficients are obtained with density functional theory using the B3LYP exchange-correlation functional. The proposed values for the C6 coefficients of pyridine, pyrazine, and s-tetrazine in their ground states are 1543 a.u., 1398 a.u., and 1014 a.u., respectively. Multi-configurational complete active space calculations are performed on these compounds in their respective π → π∗ excited state. The isotropic averages of the frequency-dependent polarizabilities are smaller in the excited states, but the effective frequencies-defined in the London-van der Waals dispersion relation-are on the other hand larger.

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