Abstract
It has become possible in recent years to compute state-to-state reaction crosssections and rate constants from first principles for a few elementary chemical reactions and for a few energy transfer processes. We illustrate the state-of-the art using examples of results obtained from our own laboratory.
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References
Agrawal P M, Mohan V and Sathyamurthy N 1984 (to be published)
Agrawal P M and Raff L M 1981J. Chem. Phys. 74 5076
Balint-Kurti G G and Yardley R N 1977Faraday Disc. Chem. Soc. 62 77
Barnes J A, Keil M, Kutina R E and Polanyi J C 1980J. Chem. Phys. 72 6306
Barnes J A, Keil M, Kutina P E and Polanyi J C 1982J. Chem. Phys. 76 913
Becker C H, Casavecchia P, Tiedemann P W, Valentini J J and Lee Y T 1980J. Chem. Phys. 73 2833
Bernstein R B 1982Chemical dynamics via molecular beam and laser techniques (New York: Oxford University Press)
Beuhler Jr R J, Bernstein R B and Kramer K H 1966J. Am. Chem. Soc. 88 5331
Blackwell B A, Polanyi J C and Sloan J J 1978Chem. Phys. 30 299
Brooks P R 1976 Science193 11
Brooks P R and Hayes E F 1977 State-to-state chemistry,ACS Symp. Ser. No. 56 (Washington D.C.: American Chemical Society)
Brunner T A, Driver R D, Smith N and Pritchard D E 1978Phys. Rev. Lett. 41 856
Buck U 1982 Private Communication
Carter S and Murrell J N 1980Mol. Phys. 41 567
Chen M M L and Schaefer III H F 1980J. Chem. Phys. 72 4376
Choi B H and Tang K T 1975J. Chem. Phys. 63 1783
]Chupka W A 1972 inIon-molecule reactions, (ed.) J L Franklin (New York: Plenum) Vol. 1 p. 72
Chupka W A and Russell M E 1968J. Chem. Phys. 49 5426
Chupka W A, Berkowitz J and Russell R E 1969Sixth International Conference on the Physics of Electronic and Atomic Collisions (Cambridge: MIT Press) p. 71
Comte A 1830Philosophie Positive
Dispert H H, Geis M W and Brooks P R 1979J. Chem. Phys. 70 5317
Elkowitz A B and Wyatt R E 1975J. Chem. Phys. 62 2504
Elkowitz A B and Wyatt R E 1975J. Chem. Phys. 63 702
Estler R C and Zare R N 1978J. Am. Chem. Soc. 100 1323
Eyring H 1938Trans. Faraday Soc. 34
Gayatri C and Sathyamurthy N 1980Chem. Phys. 48 227
Glass G P and Chaturvedi B K 1982J. Chem. Phys. 77 3478
Heismann F and Loesch H J 1982Chem. Phys. 64 43
Hoffmeister M, Potthast L and Loesch H J 1983Chem. Phys. 78 369
Karny Z, Estler R C and Zare R N 1978J. Chem. Phys. 69 5199
Karplus M, Porter R N and Sharma R D 1965J. Chem. Phys. 43 3259
Kellerhals G E, Sathyamurthy N and Raff L M 1976J. Chem. Phys. 64 818
Kneba M, Wellhausen V and Wolfrum J 1979Ber. Bunsenges. Phys. Chem. 83 940
Kuntz P J 1976 inDynamics of molecular collisions, part B (ed.) W H Miller (New York: Plenum) ch. 2
Kuppermann A and Schatz G C 1975J. Chem. Phys. 62 2502
Kuppermann A and Schatz G C 1976J. Chem. Phys. 65 4642, 4668
Lester Jr W A 1970J. Chem. Phys. 53 1611
Levine R D 1978Annu. Rev. Phys. Chem. 29 59
Levine R D and Bernstein R B 1974Acc. Chem. Res. 7 393
Levine R D and Kinsey J L 1979 inAtom-molecule collision theory—A guide for the experimentalist (ed) R B Bernstein (New York: Plenum) ch. 22
Light J C and Walker R B 1976J. Chem. Phys. 65 4272
Liu B 1973J. Chem. Phys. 58 1925
London F 1929Z. Electrochem. 35 552
Man C-K and Estler R C 1981J. Chem. Phys. 75 2779
Margolies S, Garetz B C and Sathyamurthy N 1983J. Chem. Phys. 79 2736
Mayne H R and Toennies J P 1981J. Chem. Phys. 75 1794
Mayne H R, Poirier R and Polanyi J C 1983aJ. Chem. Phys. (submitted)
Mayne H R, Polanyi J C, Raynor S and Sathyamurthy N 1983bJ. Phys. Chem. (submitted)
McCullough Jr E A and Wyatt R E 1969J. Chem. Phys. 51 1253
McCullough Jr E A and Wyatt R E 1971J. Chem. Phys. 54 3578, 3592
McLaughlin D R and Thompson D L 1973J. Chem. Phys. 59 4393
McLaughlin D R and Thompson D L 1979J. Chem. Phys. 70 2748
Muckerman J T 1981 inTheoretical chemistry ed. D Henderson (New York: Academic Press) Vol. 6 part A p. 1
NoorBatcha I 1982Quasiclassical trajectory study of a prototype alkali hydrogen halide exchange and a model six-center exchange reaction, Ph.D. Thesis, Indian Institute of Technology, Kanpur
NoorBatcha I and Sathyamurthy N 1981Chem. Phys. Lett. 79 264
NoorBatcha I and Sathyamurthy N 1982aJ. Am. Chem. Soc. 104 1766
NoorBatcha I and Sathyamurthy N 1982bJ. Chem. Phys. 76 6447
NoorBatcha I and Sathyamurthy N 1982cChem. Phys. Lett. 93 432
NoorBatcha I and Sathyamurthy N 1983Chem. Phys. 77 67
Pacak V, Havemann U, Herman Z, Schneider F and Zulicke L 1977Chem. Phys. Lett. 49 273
Pechukas P, Light J C and Rankin C 1966J. Chem. Phys. 44 794
Polanyi J C 1972Acc. Chem. Res. 5 161
Polanyi J C and Sathyamurthy N 1978Chem. Phys. 33 287
Polanyi J C and Schreiber J L 1974 inPhysical Chemistry—an advanced treatise Kinetics of gas Reactions (eds.) H Eyring, W Jost and D Henderson (New York: Academic Press) Vol. 6A ch. 6
Polanyi J C and Wolf R J 1981J. Chem. Phys. 75 5951
Polanyi J C and Woodall K B 1972J. Chem. Phys. 56 1563
Porter R N and Karplus M 1964J. Chem. Phys. 40 1105
Porter R N and Raff L M 1976 inDynamics of molecular collisions part B (ed.) W H Miller (New York: Plenum) ch. 1
Prisant M G, Rettner C T and Zare R N 1981J. Chem. Phys. 75 2222
Raghavan K, Upadhyay S K, NoorBatcha I and Sathyamurthy N 1984 (to be, published)
Rettner C T, Marinero E E and Zare R N 1983 inPhysics of electronic and atomic collisions: Invited papers (ed.) J Eichler, I V Hertel and N Stolterfoht (Amsterdam: North-Holland)
Sathyamurthy N 1983Chem. Rev. 83 601
Sathyamurthy N 1984Computer Phys. Rep. (to be published) Sathyamurthy N and Raff L M 1975J. Chem. Phys 63 464
Sathyamurthy N and Raff L M 1976 Spline package, program No. 322, Quantum Chemistry Program Exchange, Indiana University, Bloomington, Indiana, USA
Sathyamurthy N and Raff L M 1980J. Chem. Phys. 72 3163
Schinke R and Bowman J M 1983 inMolecular collision dynamics (ed.) J M Bowman (Berlin: Springer-Verlag) p. 61
Shukla C P and Sathyamurthy N 1984 (to be published)
Siegbahn P and Liu B 1978J. Chem. Phys. 68 2457
Sorbie K S and Murrell J N 1975Mol. Phys. 29 1387
Sun J C, Choi B H, Poe R T and Tang K T 1980Phys. Rev. Lett. 44 1211
Thompson D L 1982J. Chem. Phys. 76 5947
Thompson D L 1983J. Chem. Phys. 78 1763
Toennies J P 1976Annu. Rev. Phys. Chem. 27 225
Tomi Joseph 1983Dynamics of the endothermic reaction He + H 2 + → HeH+ + H on an accurate ab initio potential-energy surface, Ph.D. Thesis, Indian Institute of Technology Kanpur
Truhlar D G 1981Potential-energy surfaces and dynamics calculations (New York: Plenum)
Truhlar D G and Horowitz C J 1978J. Chem. Phys. 68 2466
Truhlar D G and Horowitz C J 1979J. Chem. Phys. 71 1514 (E)
Truhlar D G and Muckerman J T 1979 inAtom molecule collision theory: A guide for the experimentalist (ed.) R B Bernstein (New York: Plenum) ch. 16
Truhlar D G and Wyatt R E 1976Annu. Rev. Phys. Chem. 27 1
Truhlar D G and Wyatt R E 1977Adv. Chem. Phys. 36 141
Viswanathan R, Agrawal P M and Raff L M 1981J. Chem. Phys. 75 3860
Walker R B and Hayes E F 1983J. Phys. Chem. 87 1255
Walker R B, Stechel E B and Light J C 1978J. Chem. Phys. 69 2922
Zare R N and Bernstein R B 1980Physics Today Special Issue November
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Sathyamurthy, N. State-to-state chemistry: Anab initio approach. Proc. Indian Acad. Sci. (Chem. Sci.) 93, 449–457 (1984). https://doi.org/10.1007/BF02840531
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DOI: https://doi.org/10.1007/BF02840531