000			02211nam a2200217 4500
005			20250409180234.0
008			230623b1981|||||||| |||| 00| 0 eng d
020			_a9781475717372
041			_aEnglish
082			_a541.28 T78
100			_aTruhlar, Donald G. _eEditor _92865
245			_aPotential energy surfaces and dynamics calculations: for chemical reactions and molecular energy transfer
260			_aNew York: _bSpringer Science+ Business Media, _c1981.
300			_axii, 866p.; 22cms.
500			_aThe present volume is concerned with two of the central questions of chemical dynamics. What do we know about the energies of interaction of atoms and molecules with each other and with solid surfaces? How can such interaction energies be used to understand and make quantitative predictions about dynamical processes like scattering, energy transfer, and chemical reactions? It is becoming clearly recognized that the computer is leading to rapid progress in answering these questions. The computer allows probing dynamical mechanisms in fine detail and often allows us to answer questions that cannot be addressed with current experimental techniques. As we enter the 1980's, not only are more powerful and faster computers being used, but techniques and methods have been honed to a state where exciting and reliable data are being generated on a variety of systems at an unprecedented pace. The present volume presents a collection of work that illustrates the capabilities and some of the successes of this kind of computer-assisted research. In a 1978 Chemical Society Report, Frey and Walsh pointed out that "it is extremely doubtful if a calculated energy of activation for any unimolecular decomposition can replace an experimental deter­ mination. " However they also recorded that they "believe[d] that some of the elaborate calculations being performed at present do suggest that we may be approaching a time when a choice between reaction mechanisms will be helped by such [computational] work.
650			_aMolecular dynamics _92866
650			_aExcited state chemistry _92867
650			_aPotential energy surfaces _92868
650			_aPhysical organic chemistry _9731
942			_cBK
999			_c887 _d887