Molecular orbital modeling and transition state theory in geochemistry

Reviews in Mineralogy and Geochemistry

Volumn 42, Issue , 2001, Pages 484-531

  Felipe, Mihali A ^a   Xiao, Yitian ^b   Kubicki, James D ^c  

^a YALE UNIVERSITY   (United States)

^b EXXONMOBIL UPSTREAM RESEARCH COMPANY   (United States)

^c PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84962456177     PISSN: 15296466     EISSN: None     Source Type: Book Series    
DOI: 10.2138/rmg.2001.42.14     Document Type: Article

References (216)

1. Alagona G, Ghio C (1995) Basis-set superposition errors for Slater vs gaussian-basis functions in H-bond interactions. Theochem-J Mol Struc 330:77-83
2. Alagona G, Ghio C (1990) The effect of diffuse functions on minimal basis set superposition errors for H-bonded dimers. J Comput Chem 11:930-942
3. Alkorta I, Villar Ho, Perez JJ (1993) Effect of the basis-set on the computation of molecular-polarization. J Phys Chem 97:9113-9119
4. Amos RD, Alberts IL, Andrews JS, Colwell SM, Handy NC, Jayatilaka D, Knowles PJ, Kobayashi R, Laidig KE, Laming G, Lee Am, Maslen PE, Murray CW, Rice JE, Simandiras ED, Stone AJ, Su MD, Tozer DJ (1995) The Cambridge Analytic Derivatives Package Issue 6. Cambridge University, Cambridge, UK
5. Anderson LG, Gates PM, Nold CR (1989) Mechanism of atmospheric oxidation of sulfur-dioxide by hydroxyl radicals. ACS Sym Ser 393:437-449
6. Atabek O, Miretartes S, Jacon M (1985) 3-dimensional quantum calculation of the vibrational-energy levels of ozone. J Chem Phys 83:1769-1777
7. Ayala PY, Schlegel HB (1997) A combined method for determining reaction paths, minima and transition state geometries. J Chem Phys 107:375-384
8. 2O)(n) (n = 1-3) clusters. Theochem-J Mol Struc 425:87-94
9. Badro J, Teter DM, Downs RT, Gillet P, Hemley RJ, Barrat JL (1997) Theoretical study of a five-coordinated silica polymorph. Phys Rev-B 56:5797-5806
10. Bak KL, Jorgensen P, Olsen J, Helgaker, T, Klopper W (2000) Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations. J Chem Phys 112:9229-9242
11. Baker J (1986) An algorithm for the location of transition states. J Comp Chem 7:385-395
12. Baker J (1987) An algorithm for geometry optimization without analytical gradients. J Comp Chem 8:563-574
13. Banerjee A, Adams N, Simons J, Shepard R (1985) Search for stationary points on surfaces. J Phys Chem 89:52-57
14. Bar MR, Sauer J (1994) Ab initio calculations of the structure and properties of disiloxane. The effect of electron correlation and basis-set extension. Chem Phys Lett 226:405-412
15. Baulch DL, Cox RA, Crutzen PJ, Hampson RF, Kerr JA, Troe J, Watson RT (1982) Evaluated kinetic and photochemical data for atmospheric chemistry 1. Codata task group on chemical kinetics. J Phys Chem Ref Data 11:327-496
16. Bauschilcher CW, Partridge H (1998) The sensitivity of B3LYP atomization energies to the basis set and a comparison of basis set requirements for CCSD(T) and B3LYP. Chem Phys Lett 287:216-216
17. Bernal JD, Fowler RH (1933) A theory of water and ionic solution, with particular reference to hydrogen and hydroxyl ions. J Chem Phys 1:515-548
18. 2 with HCl on ice. J Phys Chem A 103:3797-3801
19. 2O. J Phys Chem A 102:4638-4642
20. Blinder, SM (1965) Basic concepts of self-consistent-field theory. Am J Phys 33:431-443
21. Boughton JW, Kristyan S, Lin MC (1997) Theoretical study of the reaction of hydrogen with nitric acid: Ab initio MO and TST/RRKM calculations. Chem Phys 214:219-227
22. Boys SF, Bernardi F (1970) Calculation of small molecular interactions by differences of separate total energies - some procedures with reduced errors. Mol Phys 19:553-566
23. Brown RC, MiakeLye RC, Anderson MR, Kolb CE (1996) Effect of aircraft exhaust sulfur emissions on near field plume aerosols. Geophys Res Lett 23:3607-3610
24. Brown RE, Barber F (1995) Ab initio studies of the thermochemistry of the bisulfite and the sulfonate ions and related-compounds. J Phys Chem 99:8071-8075
25. Brune WH, Anderson JG, Toohey DW, Fahey DW, Kawa SR, Jones RL, Mckenna DS, Poole LR (1991) The potential for ozone depletion in the arctic polar stratosphere. Science 252:1260-1266
26. 2O+OH. J Phys Chem A 101:9430-9438
27. 2 lifetime using cosmic-ray produced s-38. Atmos Environ 19:1205-1206
28. Cancès E, Mennucci B, Tomasi J (1997) A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics. J Chem Phys 107:3032-3041
29. Cantrell CA, Shetter RE, McDaniel AH, Calvert JG, Davidson JA, Lowe DC, Tyler SC, Cicerone RJ, Greenberg JP (1990) Carbon kinetic isotope effect in the oxidation of methane by the hydroxyl radical. J Geophys Res-Atmos 95:22455-22462
30. Casey WH, Lasaga AC, Gibbs GV (1990) Mechanisms of silica dissolution as inferred from the kinetic isotope effect. Geochim Cosmochim Acta 54:3369-3378
31. Casey WH, Sposito G (1992) On the temperature dependence of mineral dissolution rates. Geochim Cosmochim Acta 56:3825-3830
32. Cerjan CJ, Miller WH (1981) On finding transition states. J Chem Phys 75:2800-2807
33. Chapman S (1930) A theory of upper-atmosphere ozone. Mem Roy Meteorol Soc 3:103
34. Civalleri B, Casassa S, Garrone E, Pisani C, Ugliengo, P (1999) Quantum mechanical ab initio characterization of a simple periodic model of the silica surface. J Phys Chem B 103:2165-2171
35. Clark T, Chandrasekhar J, Spitznagel GW, Schleyer PV (1983) Efficient diffuse function-augmented basis-sets for anion calculations 3. The 3-21+G basis set for 1st-row elements, Li-F. J Comp Chem 4:294-301
36. Cramer CJ, Truhlar DG (1994) Structure and reactivity in aqueous-solution - an overview. ACS Sym Ser 568:1-7
37. 3. J Phys Chem 102:6373-6384
38. u) state. II. Mechanism involving triplet states. Chem Phys Lett 272:319-327
39. Cybulski SM, Chalasinski G, Moszynski R (1990) On decomposition of 2nd-order Moller-Plesset supermolecular interaction energy and basis set effects. J Chem Phys 92:4357-4363
40. Czerminski R, Elber R (1990) Reaction-path study of conformational transitions in flexible systems - application to peptides. J Chem Phys 92:5580-5601
41. Dapprich S, Komaromi I, Byun KS, Morokuma K, Frisch MJ (1999) A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives. Theochem-J Mol Struc 462:1-21
42. Davidson N (1962) Statistical Mechanics. McGraw-Hill, New York
43. 4 with HO. J Geophys Res 92:2195-2199
44. 2. Int J Chem Kinet 7:543-556
45. de Castro EVR, Jorge FE (1998) Accurate universal gaussian basis set for all atoms of the periodic table. J Chem Phys 108:5225-5229
46. Delbene JE, Shavitt I (1994) Basis-set effects on computed acid-base interaction energies using the dunning correlation-consistent polarized split-valence basis-sets. Theochem-J Mol Struc 113:27-34
47. Dellago C, Bolhuis PG, Csajka FS, Chandler D (1998) Transition path sampling and the calculation of rate constants. J Chem Phys 108:1964-1977
48. Demiralp E, Cagin T, Goddard WA (1999) Morse stretch potential charge equilibrium force field for ceramics: Application to the quartz-stishovite phase transition and to silica glass. Phys Rev Let 82:1708-1711
49. DeMore WB, Sander SP, Golden DM, Hampson, RF, Kurylo MJ, Howard CJ, Ravishankara AR, Kolb CE, Molina MJ (1992) Chemical kinetics and photochemical data for use in stratospheric modeling. Evaluation No 10 NASA, Jet Propulsion Laboratory Publ 92-20
50. Dennis JE Jr, Schnabel RB (1983) Numerical Methods for Unconstrained Optimization and Nonlinear Equations. Prentice-Hall, New Jersey, 378 pp
51. Dewar MJS, Healy EF, Stewart JJP (1984) Location of transition states in reaction-mechanisms. J Chem Soc-Faraday Trans 80:227-233
52. 4 by OH. J Chem Phys 98:8852-8858
53. Doll JD, Voter AF (1987) Recent developments in the theory of surface-diffusion. Annu Rev Phys Chem 38:413-431
54. Eckert F, Werner HJ (1998) Reaction path following by quadratic steepest descent. Theor Chem Acc 100:21-30
55. 2 in the atmosphere. Chem Phys Lett 148:537-540
56. Eyring H (1935a) The activated complex in chemical reactions. J Chem Phys 3:107-120
57. Eyring, H (1935b) The activated complex and the absolute rate of chemical reactions. Chem Rev 17:65-82
58. x interaction. Nature 315:207-210
59. Felipe MA, Kubicki JD, Rye DM (2001) Hydrogen isotope exchange kinetics between water and dissolved silica from ab initio calculations. Geochim Cosmochim Acta, submitted
60. Fermann JT, Blanco C, Auerbach S (2000) Modeling proton mobility in acidic zeolite clusters. I. Convergence of transition state parameters from quantum chemistry. J Chem Phys 112:6779-6786
61. 3 quantum-chemical calculations. React Kinet Catal L 46:173-178
62. Fletcher R (1987) Practical Methods of Optimization. Wiley, Chichester
63. Fletcher R, Powell MJD (1963) A rapidly convergent descent method for minimization. Comput J 6:163-168
64. Fogarasi G, Zhou X, Taylor P, Pulay P (1992) The calculation of ab initio molecular geometries - efficient optimization by natural internal coordinates and empirical correction by offset forces. J Am Chem Soc 114:8191-8201
65. nd ed. Gaussian Inc, Pittsburgh
66. Frisch MJ, Pople JA, Binkley JS (1984) Self-consistent molecular-orbital methods 25. Supplementary functions for gaussian-basis sets. J Chem Phys 80:3265-3269
67. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Gonzalez C, Challacombe M, Gill PMW, Johnson BG, Chen W, Wong MW, Andres J, Head-Gordon M, Replogle ES, Pople JA (1998) Gaussian 98 (Revision A7). Gaussian, Inc., Pittsburgh, PA
68. Froese RDJ, Musaev DG, Morokuma K (1998) A theoretical study of substituent effects in the diimine-M(II) catalyzed ethylene polymerization reaction using the IMOMM method. J Am Chem Soc 120:1581-1587
69. Fuentealba P, Simon-Manso Y (1999) Basis set superposition error in atomic cluster calculations. Chem Phys Lett 314:108-113
70. Fukui K (1981) The path of chemical reactions - the IRC approach. Acc Chem Res 14:363-368
71. Galli G (2000) Large-scale electronic structure calculations using linear scaling methods. Phys Status Solidi B 217:231-249
72. Garrett BC, Truhlar DG (1979) Generalized transition state theory. Bond-energy bond order method for canonical variational calculations with applications to hyrdogen atom transfer reactions. J Am Chem Soc 101:4534
73. Gibbs GV, Rosso KM, Teter DM, Boisen MB, Bukowinski MST (1999) Model structures and properties of the electron density distribution for low quartz at pressure: a study of the SiO bond. J Mol Struc 486:13-25
74. Glad SS, Jensen F (1996) Basis set and correlation effects on transition state geometries and kinetic isotope effects. J Phys Chem 100:16892-16898
75. Glasstone S, Laidler K, Eyring H (1941) Theory of Rate Processes. McGraw-Hill, New York
76. 3. J Phys Chem 91:719-724
77. Glidewell C, Thomson C (1984) Ab initio calculations on the effect of different basis-sets and electron correlation on the transition state for the reactions HNC reversible HCN and BCN reversible BNC. J Comput Chem 5:1-10
78. Glukhovtsev MN (1995) Should the standard basis-sets be augmented with diffuse functions on hydrogens to provide a reasonable description of the lowest Rydberg state of hydrogen-containing molecules. Theochem-J Mol Struc 357:237-242
79. Goedecker S (1999) Linear scaling electronic structure methods. Rev Mod Phys 71:1085-1123
80. Grüneich A, Hess BA (1998) Choosing GTO basis sets for periodic HF calculations. Theor Chem Acc 100:253-263
81. 2 (rutile) clusters. Int J Quantum Chem 44:477-495
82. Halasz GJ, Vibok A, Mayer I (1999) Comparison of basis set superposition error corrected perturbation theories for calculating intermolecular interaction energies. J Comput Chem 20:274-283
83. Halgren TA, Lipscomb WN (1977) The synchronous-transit method for determining reaction pathways and locating molecular transition states. Chem Phys Lett 49:225-232
84. Hammond GS (1955) A correlation of reaction rates. J Am Chem Soc 77:334-338
85. 3+: A comparison of UHF, Moller-Plesset, nonlocal DFT, and semiempirical INDO/S calculations. J Phys Chem A 101:3959-3965
86. Head JD, Zerner MC (1989) Newton based optimization methods for obtaining molecular-conformation. Adv Quantum Chem 20:239-290
87. Hehre WJ, Radom PR, Pople JA (1986) Ab initio Molecular Orbital Theory. Wiley Interscience, New York
88. Herzberg, G (1950) Molecular spectra and molecular structure. Van Nostrand, New York
89. High Performance Computational Chemistry Group (1998) NWChem, A Computational Chemistry Package for Parallel Computers, Version 3.3.1. Pacific Northwest National Laboratory, Richland, WA
90. Hirva P, Pakkanen TA (1992) The interaction of amine bases on the Lewis acid sites of aluminum-oxide - a theoretical-study. Surf Sci 277:389-394
91. 4. J Am Chem Soc 116:4947-4952
92. Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev B 136:864-871
93. Hynes JT (1985) The theory of reactions in solutions. In: Theory of Chemical Reaction Dynamics. Baer M (ed), CRC Press, Boca Raton, p 171-234
94. Ihinger, P (1991) An experimental study of the interaction of water with granitic melt. PhD dissert. California Institute of Technology. 190 pp
95. Jaguar v.3.5. (1998) Schrodinger Inc., Portland OR
96. 2. J Chem Soc Faraday T 94:1379-1384
97. 3 with the OH radical. J Phys Chem A 103:6673-6677
98. Johnson BG (1994) The performance of a family of density-functional methods. J Chem Phys 101:9202-9202
99. Johnston HS (1966) Gas phase reaction rate theory. Ronald Press, NY
100. Jones PD, Wigley TML, Wright PB (1986) Global temperature-variations between 1861 and 1984. Nature 322:430-434.
101. Jungwirth P (2000) How many waters are necessary to dissolve a rock salt molecule? J Phys Chem A 104:145-148
102. Kinrade SD, Del Nin JW, Schach AS, Sloan TA, Wilson KL, Knight CTG (1999) Stable five- and six-coordinated silicate anions in aqueous solution. Science, 285:1542-1545
103. Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects. Phys Rev 140:1133-1140
104. Kolb CE, Jayne JT, Worsnop DR, Molina MJ, Meads RF, Viggiano AA (1994) Gas-phase reaction of sulfur-trioxide with water-vapor. J Am Chem Soc 116:10314-10315
105. 1- and the deprotonation of orthosilicic acid in basic solution. Geochim Cosmochim Acta 57:3847-3863
106. 4]: Basis set and electron correlation effects on molecular structures, atomic charges, infrared spectra, and potential energies. Phys Chem Miner 22:481-488
107. Kubicki JD, Blake GA, Apitz SE (1996) Ab initio calculations on aluminosilicate Q(3) species: Implications for atomic structures of mineral surfaces and dissolution mechanisms of feldspars. Am Mineral 81:789-799
108. Kuroda Y, Hariya Y, Suzuoki T, Matsuo S (1982) D/H fractionation between water and the melts of quartz, K-feldspar, albite and anorthite at high temperature and pressure. Geochem J 16:73-78
109. Lasaga AC (1981) Transition state theory. In: Kinetics of Geochemical Processes. Lasaga AC, Kirkpatrick RJ (eds). Rev Mineral. Mineral Soc Am, Washington DC, 8:135-170
110. Lasaga AC (1992) Ab initio methods in mineral surface reactions. Rev Geophysics 30:269-303
111. Lasaga AC (1995) Fundamental approaches in describing mineral dissolution and precipitation rates. In: Chemical Weathering Rates of Silicate Minerals, White AF, Brantley SL (eds), Rev Mineral, Mineral Soc Am, Washington DC, 31:23-86
112. Lasaga AC (1998) Kinetic Theory in the Earth Sciences. Princeton University Press, Princeton, New Jersey
113. Lasaga AC, Gibbs GV (1990) Ab initio quantum mechanical calculations of water-rock interactions: adsorption and hydrolysis reactions. Am J Sci 290:263-295
114. 4 + OH. atmospheric reaction. Geophys Res Lett 18:1217-1220
115. Leffler JE (1953) Parameters for the description of transition states. Science 117:340-341
116. 2. J Phys Chem A 101:9778-9782
117. Liedl KR (1998) Dangers of counterpoise corrected hypersurfaces. Advantages of basis set superposition improvement. J Chem Phys 108:3199-3204
118. 3. Surf Sci 286:333-345
119. 3: an ab initio MO/TST study. J Phys Chem A 104:5141-5148
120. 2 reaction. J Chem Phys 112:723-730
121. 3 from first principles calculations. Surf Sci 285:1517-1521
122. Mann ME, Park J (1996) Greenhouse warming and changes in the seasonal cycle of temperature: Model versus observations. Geophys Res Lett 23:1111-1114
123. Manthe U, Miller WH (1993) The cumulative reaction probability as eigenvalue problem. J Chem Phys 99:3411-3419
124. Margitan JJ (1984) Mechanism of the atmospheric oxidation of sulfur-dioxide - catalysis by hydroxyl radicals. J Phys Chem 88:3314-3318
125. 2O revisited: accurate estimate of the basis set limit and the size of electron correlation effects. Chem Phys Lett 289:403-411
126. Martin JML, Francois JP, Gijbels R (1989) Combined bond-polarization basis-sets for accurate determination of dissociation-energies 2. Basis set superposition error as a function of the parent basis set. J Comput Chem 10:875-886
127. Martins JBL, Andres J, Longo E, Taft CA (1995) A theoretical-study of (1010) and (0001) ZnO surfaces - molecular cluster model, basis-set and effective core potential dependence. Theochem-J Mol Struc 330:301-306
128. 2 complex. J Chem Phys 91:5887-5894
129. Mayer I (1983) Towards a chemical hamiltonian. Int J Quantum Chem 23:341-363.
130. McQuarrie DA (1973) Statistical Thermodynamics. University Science Books, California, 343 pp
131. -. "Attachment-detachment" mechanism for the anion-catalyzed neutral reactions. J Phys Chem 100:2985-2992
132. 2 reaction from ab initio MO and TST calculations. J Phys Chem A 102:1803-1807
133. 4. J Chem Phys 99:3542-3552
134. 4 at 223-2400 K. J Chem Phys 99:1013-1027
135. Miertus S, Scrocco E, Tomasi J (1981) Electrostatic interaction of a solute with a continuum - a direct utilization of ab initio molecular potentials for the prevision of solvent effects. Chem Phys 55:117-129
136. Miller WH (1975) Semiclassical limit of quantum-mechanical transition state theory for nonseparable systems J Chem Phys 62:1899-1906
137. Miller WH (1993) Beyond transition state theory: A rigorous quantum theory of chemical reaction rates. Acc Chem Res 26:174-181
138. Miller WH (1998) Rates of chemical reactions. In: Encyclopedia of Computational Chemistry. Schleyer PVR, Allinger NL, Clark T, Gasteiger J, Kollman PA, Schaefer HF III, Schreiner PR (eds), Wiley, Chichester, NY, p 2375-2380
139. Moller C, Plesset MS (1934) Note on an approximation treatment for many-electron systems. Phys Rev 46:618-622
140. 2O - importance of the 2nd water molecule. J Am Chem Soc 116:10316-10317
141. Mitin AV, Hirsch G, Buenker RJ (1996) Accurate small split-valence 3-21SP and 4-22SP basis sets for the first-row atoms. Chem Phys Lett 259:151-158
142. Muilu J, Pakkanen TA (1994) Ab initio models for ZnS surfaces - influence of cluster-size on surface-properties. Phys Rev B 49:11185-11190
143. Murrell JN, Farantos S (1977) Analytical function for potential-energy surface of ozone. Mol Phys 34:1185-1188
144. Murrell JN, Carter S, Farantos SC, Huxley P, Varandas AJC (1984) Molecular Potential Energy Functions. Wiley-Interscience. New York
145. Nath S, Nandi PK, Sannigrahi AB, Chattaraj PK (1993) Effect of basis-sets and population analysis schemes on the calculation of group electronegativity. Theochem-J Mol Struc 98:207-211
146. Nath S, Sannigrahi AB, Chattaraj PK (1994) Effect of basis-sets on ab initio SCF calculations of molecular hardness. Theochem-J Mol Struc 112:87-90
147. Nicholas JB, Winans RE, Harrison RJ, Iton LE, Curtiss LA, Hopfinger AJ (1992) Ab initio molecular-orbital study of the effects of basis set size on the calculated structure and acidity of hydroxyl-groups in framework molecular-sieves. J Phys Chem 96:10247-10257
148. Nortier P, Borosy AP, Allavena M (1997) Ab initio Hartree-Fock study of Bronsted acidity at the surface of oxides. J Phys Chem B 101:1347-1354
149. Ordejon P (1998) Order-N tight-binding methods for electronic-structure and molecular dynamics. Com Mater Sci 12:157-191
150. Orlando R, Dovesi R, Ugliengo P, (1999) A quantum mechanical periodic ab initio approach to materials science: the CRYSTAL program. Int J Inorg Mater 1:147-155
151. Oum KW, Lakin MJ, DeHaan DO, Brauers T, Finlayson-Pitts BJ (1998) Formation of molecular chlorine from the photolysis of ozone and aqueous sea-salt particles. Science 279:74-77
152. Paizs B, Suhai S (1997) Extension of SCF and DFT versions of chemical Hamiltonian approach to N interacting subsystems and an algorithm for their efficient implementation. J Comput Chem 18:694-701
153. Pan YP, McAllister MA (1998) Characterization of low-barrier hydrogen bonds 4. Basis set and correlation effects: an ab initio and DFT investigation. Theochem-J Mol Struc 427:221-227
154. 2O. Theochem-J Mol Struc 81:137-146
155. Pechukas P (1976) Statistical Approximations in collision theory. In: Dynamics of Molecular Collisions. Part B. Miller WH (ed), Plenum Press, New York, p 269-322
156. Pelmenschikov H, Strandh H, Pettersson, LGM, Leszczynski J (2000) Lattice resistance to hydrolysis of Si-O-Si bonds on silicate minerals: Ab initio calculations of a single water attack onto the (001) and (111) β-cristobalite surfaces. J Phys Chem B ASAP Article.
157. Peng C, Ayala PY, Schlegel HB, Frisch MJ, (1996) Using redundant internal coordinates to optimize geometries and transition states. J Comp Chem 17:49-56
158. Peng C, Schlegel HB (1994) Combining synchronous transit and quasi-newton methods for finding transition states. Israel J Chem 33:449-454
159. Pereira JCG, Catlow CRA, Price GD (1999) Ab initio studies of silica-based clusters. Part I. Energies and conformations of simple clusters. J Phys Chem A 103:3252-3267
160. Pisani C, Dovesi R (1980) Exact-exchange Hartree-Fock calculations for periodic systems. I. Illustration of the method. Int J Quantum Chem 17:501-516
161. Pisani C, Ricca F (1980) Embedded versus non-embedded-cluster treatment of chemisorbed systems - model computation. Surf Sci 92:481-488
162. Pisani C, Dovesi R, Roetti C (1988) Hartree-Fock ab initio of crystalline systems, Lecture Notes in Chemistry, Vol. 48, Spinger Verlag, Heidelberg
163. Pisani C, Dovesi R, Roetti C, Causa M, Orlando R, Casassa S, Saunders VR (2000) CRYSTAL and EMBED, two computational tools for the ab initio study of electronic properties of crystals. Int J Quantum Chem 77:1032-1048
164. 3. J Phys Chem A 103:1214-1220
165. nd ed. Cambridge University Press, New York
166. Pulay P, Fogarasi G, Pang F, Boggs JE (1979) Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole-moment derivatives. J Am Chem Soc 101:2550-2560
167. Pulay P, Fogarasi G (1992) Geometry optimization in redundant internal coordinates. J Chem Phys 96:2856-2860
168. Rosso KM, Gibbs GV, Boisen MB (1999) SiO bonded interactions in coesite: a comparison of crystalline, molecular and experimental electron density distributions. Phys Chem Min 26:264-272
169. Rubio J, Russo N, Sicilia E (1997) Density functional potential energy hypersurface of protonated ozone: A comparison between different gradient-corrected nonlocal functionals. Int J Quantum Chem 61:415-420
170. Rust F, Stevens CM (1980) Carbon kinetic isotope effect in the oxidation of methane by hydroxyl. Int J Chem Kinet 12:371-377
171. Saebo S, Tong W, Pulay P (1993) Efficient elimination of basis set superposition errors by the local correlation method - accurate ab initio studies of the water dimer. J Chem Phys 98:2170-2175
172. Saunders VR (1984) Ab initio Hartree-Fock Calculations for periodic systems. Faraday Symp. Chem. Soc. 19:79-84
173. Schaefer HF (1972) The electronic structure of atoms and molecules; a survey of rigorous quantum mechanical results. Addison-Wesley, Massachusetts
174. Schlegel HB (1987) Optimization of equilibrium geometries and transition structures. Adv Chem Phys 67:249-286
175. Schlegel HB (1982) Optimization of equilibrium geometries and transition structures. J Comp Chem 3:214-218
176. Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su S, Windus TL, Dupuis M, Montgomery JA (1993) General atomic and molecular electronic structure system. J Comput Chem 14:1347-1363
177. Schoeberl MR, Hartmann DL (1991) The dynamics of the stratospheric polar vortex and its relation to springtime ozone depletions. Science 251:46-52
178. Schoell M (1980) The hydrogen and carbon isotopic composition of methane from natural gases of various origins. Geochim Cosmochim Acta 44:649-661
179. 3 complex. Chem Phys Lett 181:505-511
180. Schultz PA, Stechel EB (1998) Effects of basis set quality on the prediction of structures, energies, and properties of amorphous tetrahedral carbon. Phys Rev B 57:3295-3304
181. Seideman T, Miller WH (1992) Calculation of the cumulative reaction probability via a discrete variable representation with absorbing boundary-conditions. J Chem Phys 96:4412-4422
182. Seideman T, Miller WH (1993) Quantum-mechanical reaction probabilities via a discrete variable representation-absorbing boundary-condition green-function. J Chem Phys 97:2499-2514
183. Sierka M, Sauer J (2000) Finding transition structures in extended systems: A strategy based on a combined quantum mechanics-empirical valence bond approach. J Chem Phys 112:6983-6996
184. Simon S, Duran M, Dannenberg JJ (1999) Effect of basis set superposition error on the water dimer surface calculated at Hartree-Fock, Moller-Plesset, and density functional theory levels. J Phys Chem A 103:1640-1643
185. Simon S, Duran M, Dannenberg JJ (1996) How does basis set superposition error change the potential surfaces for hydrogen bonded dimers? J Chem Phys 105:11024-11031
186. Smith BJ, Radom L (1995) Gas-phase acidities - a comparison of density-functional, MP2, MP4, F4, G2(MP2, SVP), G2(MP2) and G2 procedures. Chem Phys Lett 245:123-128
187. Sordo JA (2000) On the important role played by polarization functions in calculations involving hypervalent molecules. Chem Phys Lett 316:167-170
188. Stevens CM, Engelkemeir A (1988) Stable carbon isotopic composition of methane from some natural and anthropogenic sources. J Geophys Res-Atmos 93:725-733
189. Stewart JJR (1993) MOPAC93. QCPE Program Number: 689
190. Tanaka N, Rye DM, Xiao Y, Lasaga AC (1994) Use of stable sulfur isotope systematics for evaluating oxidation reaction pathways and in-cloud scavenging of sulfur-dioxide in the atmosphere. Geophys Res Lett 21:1519-1522
191. Thompson WH, Miller WH (1995) On the direct calculation of thermal rate constants. J Chem Phys 102:7409-7417
192. Tossell JA, Vaughan DJ (1992) Theoretical Geochemistry: Applications of Quantum Mechanics in the Earth and Mineral Sciences. Oxford University Press, Oxford
193. Truhlar DG, Garrett BC, Klippenstein SJ (1996) Current status of transition state theory. J Phys Chem 100:12771-12800
194. Truhlar DG, Hase WL, Hynes JT (1983) Current status of transition state theory. J Phys Chem 87:2664-2682
195. Truhlar DG, Isaacson AD, Garrett BC (1985) Generalized transition state theory. In: Theory of Chemical Reaction Dynamics. Baer M (ed), CRC Press, Boca Raton, p 65-137
196. Truhlar DG, Isaacson AD, Skodje RT, Garrett BC (1982) Incorporation of quantum effects in generalized-transition state theory. J Phys Chem 86:2252-2261
197. 3. J Chem Phys 93:1761-1769
198. Tschumper GS, Kelty MD, Schaefer HF (1999) Subtle basis set effects on hydrogen bonded systems. Mol Phys 96:493-504
199. Tsuzuki S, Uchimaru T, Tanabe K (1994) Basis-set effects on the intermolecular interaction of hydrocarbon molecules obtained by an ab initio molecular-orbital method - evaluation of dispersion energy. Theochem-J Mol Struc 113:107-118
200. Tsuzuki S, Uchimaru T, Tanabe K. Yliniemela A (1996) Comparison of atomic charge distributions obtained from different procedures: Basis set and electron correlation effects. Theochem-J Mol Struc 365:81-88.
201. 2CO, MeOH-MeOH, and HCOOH-HCOOH complexes. J Chem Phys 110:11906-11910
202. Turekian KK (1996) Global Environmental Change. Prentice-Hall, New Jersey
203. Turi L, Dannenberg JJ (1993) Correcting for basis set superposition error in aggregates containing more than 2 molecules - ambiguities in the calculation of the counterpoise correction. J Phys Chem 97:2488-2490
204. 4+OH. ACS Sym Ser 502:390-408
205. Valiron P, Vibok A, Mayer I (1993) Comparison of a posteriori and a priori BSSE correction schemes for SCF intermolecular energies. J Comput Chem 14:401-409
206. van Duijneveldt FB (1997) From van der waals to strongly bound complexes. In: Scheiner S (ed) Molecular Interactions: Wiley, New York
207. Vincent MA, Palmer IJ, Hillier IH (1997) An ab initio study of the structure and energetics of the bisulfite ion in the gas phase and in aqueous solution. Theochem-J Mol Struc 394:1-9
208. Werner HJ, Knowles PJ (1999) MOLPRO version 2000.1, University of Birmingham, UK
209. Wong MW, Frisch MJ, Wiberg KB (1991) Solvent effects 1. The mediation of electrostatic effects by solvents. J Am Chem Soc 113:4776-4782
210. 2O)(n), n=1-6 3. Comparison of density-functional with MP2 results. J Chem Phys 102:4505-4517
211. Xantheas SS, Atchity GJ, Elbert ST, Ruedenberg K (1991) Potential-energy surfaces of ozone. J Chem Phys 94:8054-8069
212. 2. Chem Phys Lett 319:618-624
213. + catalysis. Geochim Cosmochim Acta 58:5379-5400
214. - catalysis. Geochim Cosmochim Acta 60:2283-2295
215. 2O on water clusters. J Phys Chem A 103:2100-2106
216. 2→HD+H. J Chem Phys 91:1528-1547