000			03444cam a2200349 a 4500
005			20250918170625.0
008			120919s2012 njua b 001 0 eng
020			_a9780470582305 _cRM418.35
020			_a0470582308
039		9	_a201304181201 _brosli _c201303261306 _drasyilla _y09-19-2012 _zbinar
040			_aDLC _cDLC _dYDX _dBTCTA _dYDXCP _dCOCUF _dBWX _dBDX _dCDX _dDLC _dUKM
090			_aQD504.R387
090			_aQD504 _b.R387
245	0	0	_aRate constant calculation for thermal reactions : _bmethods and applications / _cedited by Herbert DaCosta, Maohong Fan.
260			_aHoboken, N.J. : _bWiley, _c2012.
300			_axvi, 341 p. : _bill. ; _c25 cm.
504			_aIncludes bibliographical references and index.
505	8		_a1. Overview of thermochemistry and its application to reaction kinetics / Elke Goos and Alexander Burcat -- 2. Calculation of kinetic data using computational methods / Fernando P. Coss{u2A6F} -- 3. Quantum instanton evaluation of the kinetic isotope effects and of the temperature dependence of the rate constant / Ji鲢i Van{u2A69}cek -- 4. Activation energies in computational chemistry : a case study / Michael Busch, Elisabet Ahlberg, and Itai Panas -- 5. No barrier theory : a new approach to calculating rate constants in solution / J. Peter Guthrie -- 6. Quantum chemical and rate constant calculations of thermal isomerizations, decompositions, and ring expansions of organic ring compounds, its significance of cohbusion kinetics / Faina Dubnikova and Assa Lifshitz -- 7. Challenges in the computation of rate constants for lignin model compounds / Ariana Beste and A. C. Buchanan, III -- 8. Quantum chemistry study on the pyrolysis mechanisms of coal-related model compounds / Wang Baojun, Riguang Zhang, and Ling Lixia -- 9. Ab initio kinetic modeling of free-radical polymerization / Michelle L. Coote -- 10. Intermolecular electron transfer reactivity for organic compounds studied using Marcus Cross-Rate Theory / Stephen F. Nelson, and Jack R. Pladziewicz.
520			_a'This book provides an overview of the latest computational approaches to estimate rate constants for thermal reactions. It addresses the theories behind various first-principle and approximation methods that have emerged in the last twenty years with validation examples, and presents in-depth applications of those theories to a wide range of basic and applied research areas. When doing modeling and simulation of chemical reactions (as in many other cases), one often has to compromise between higher-accuracy/higher-precision approaches (which are usually time-consuming) and approximate/lower-precision approaches (which often has the advantage of speed in providing results). This book covers both approaches. It is augmented by a wide-range of applications of the above methods to fuel combustion, unimolecular and bimolecular reactions, isomerization, polymerization, and to emission control of nitrogen oxides'--Provided by publisher.
650		0	_aThermochemistry _xMathematics.
650		0	_aChemical kinetics _xEffect of temperature on _xMathematics.
650		0	_aNumerical calculations.
700	1		_aDaCosta, Herbert.
700	1		_aFan, Maohong.
907			_a.b15475463 _b2019-11-12 _c2019-11-12
942			_c01 _n0 _kQD504.R387
914			_avtls003512986
990			_ark4
991			_aFakulti Sains dan Teknologi
998			_at _b2012-06-09 _cm _da _feng _gnju _y0 _z.b15475463
999			_c530711 _d530711