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First principle cal...
First principle calculations of dipole-dipole dispersion coefficients for the ground and first π → π∗ excited states of some azabenzenes
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- Norman, Patrick (författare)
- Linköpings universitet,Beräkningsfysik,Tekniska högskolan
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- Jiemchooroj, Auayporn (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska högskolan
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- Sernelius, Bo E. (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska högskolan
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(creator_code:org_t)
- IOS Press, 2004
- 2004
- Engelska.
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Ingår i: Journal of Computational Methods in Sciences and Engineering. - : IOS Press. - 1472-7978 .- 1875-8983. ; 4:3, s. 321-332
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- Density functional theory
- Dispersions
- Ground state
- Pyridine
- Van der Waals forces
- Complete active space
- Complex polarization propagator
- Dispersion coefficient
- Dispersion relations
- Electronic ground state
- Exchange-correlation functionals
- First principle calculations
- Frequency-dependent polarizabilities
- Excited states
- NATURAL SCIENCES
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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