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A combined quantum mechanics and molecular dynamics study of small Jahn-Teller distorted hydrocarbons: Another difficult test for density-functional theory
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- Wetmore, SD (author)
- Uppsala universitet,Institutionen för kvantkemi
- Boyd, RJ (author)
- Eriksson, LA (author)
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- Laaksonen, A (author)
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- (creator_code:org_t)
- 1999
- 1999
- English.
- In: JOURNAL OF CHEMICAL PHYSICS. - 0021-9606. ; 110:24, s. 12059-12069
- Journal article (other academic/artistic)
Abstract
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- Temperature, vibrational, and matrix effects on the geometry and hyperfine coupling constants of the methane and ethane radical cations are investigated with a combined quantum mechanics and molecular dynamics technique. Density-functional theory (the B3L
Keyword
- ELECTRON-SPIN-RESONANCE; GAUSSIAN-BASIS SETS; RADICAL CATIONS; ORBITAL METHODS; GROUND-STATE; ORGANIC-MOLECULES; WAVE-FUNCTIONS; NEON MATRICES; FORCE-FIELDS; ETHANE
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- vet (subject category)
- art (subject category)
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