Transition-state theory rate calculations with a recrossing-free moving
Article Abstract:
Two different methods for transition-state theory (TST) rate calculations have used the notions of the moving dividing surface and the associated moving separatrices. The numerical simulations of harmonic and anharmonic systems are used for calculating reaction rates based on the reactive flux calculation by using the fixed and moving dividing surfaces.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2008
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Standard thermodynamic properties of [H.sub.3]P[O.sub.4](aq) over a wide range of temperatures and pressures
Article Abstract:
The flow vibrating tube densitometry and differential Picker-type calorimetry are used to measure the densities and heat capacities of solutions of phosphoric acid. The high temperature behavior of [H.sub.3]P[O.sub.4](aq) is compared with other weak acids.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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An extended phase transition in crystalline L-cysteine near 70 K
Article Abstract:
An anomaly of heat capacity near 70 K which was registered in the crystalline L-cysteine by adiabatic calorimetry accompanied by the substantial increase in the thermal relaxation time is reported.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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