Wesley D. Allen
Scientific Publications


Last updated May 2010

105. “Quantum Theory of Equilibrium Molecular Structures,” Wesley D. Allen and Attila G. Császár in Equilibrium Molecular Structures, edited by Jean Demaison, Attila G. Császár, and James E. Boggs (Taylor & Francis, Boca Raton, FL, 2010), in press.

104. “Counterfactual Quantum Chemistry of Water,” Wesley D. Allen and Henry F. Schaefer III, in Water and Life: The Unique Properties of H2O edited by Ruth M. Lynden-Bell, Conway Morris, John D. Barrow, John L. Finney, and Charles Harper, Jr. (CRC Press: Taylor & Francis Group, Boca Raton, FL, 2010), in press.

103. “Assigning Quantum Labels to Variationally Computed Rotational-Vibrational Eigenstates of Polyatomic Molecules,” Edit Mátyus, Csaba Fábri, Tamás Szidarovszky, Gábor Czakó, Wesley D. Allen, and Attila G. Császár, J. Chem. Phys., submitted (2010).

102. “Phenylhydroxycarbene,” Dennis Gerbig, Hans Peter Reisenauer, Chia-Hua Wu, David Ley, Wesley D. Allen, and Peter R. Schreiner, J. Am. Chem. Soc., communication., published on the web May 12, 2010, doi: 10.1021/ja9107885.

101. “Chemistry as a Function of the Fine-Structure Constant and the Electron-Proton Mass Ratio,” Rollin A. King, Ali Siddiqi, Wesley D. Allen, and Henry F. Schafer III, Phys. Rev. A 81, 042523 (2010).

100. “Reactions between Resonance-Stabilized Radicals: Propargyl + Allyl,” James A. Miller, Stephen J. Klippenstein, Yuri Georgievskii, Lawrence B. Harding, Wesley D. Allen, and Andrew C. Simmonett, J. Phys. Chem. A 114, 4881-4890 (2010).

99. “The Problematic C2H4 + F2 Reaction Barrier,” Hao Feng and Wesley D. Allen, J. Chem. Phys. 132, 094304: 1-8 (2010).

98. “Infrared Signatures of the NCCO Radical,” Peter R. Schreiner, Hans Peter Reisenauer, Edit Mátyus, Attila G. Császár, Ali Siddiqi, Andrew C. Simmonett, and Wesley D. Allen, Phys. Chem. Chem. Phys. 11, 10385-10390 (2009).

97. “Analytic Gradients for the State-Specific Multireference Coupled Cluster Singles and Doubles Model,” Eric Prochnow, Francesco A. Evangelista, Henry F. Schaefer III, Wesley D. Allen, and Jürgen Gauss, J. Chem. Phys. 131, 064109: 1-12 (2009).

96. “Barrier to Linearity and Anharmonic Force Field of the Ketenyl Radical,” Andrew C. Simmonett, Nathan J. Stibrich, Brian N. Papas, Henry F. Schaefer III, and Wesley D. Allen, Walter Thiel Festschrift, J. Phys. Chem. A 113, 11643-11650 (2009).

95. “Conformers of Gaseous Cysteine,” Jeremiah J. Wilke, Maria C. Lind, Henry F. Schaefer III, Attila G. Császár, and Wesley D. Allen, J. Chem. Theory Comput. 5, 1511-1523 (2009).

94. “A Companion Perturbation Theory for State-Specific Multireference Coupled Cluster Methods,” Francesco A. Evangelista, Andrew C. Simmonett, Henry F. Schaefer III, Debashis Mukherjee, and Wesley D. Allen, Phys. Chem. Chem. Phys. 11, 4728-4741 (2009).

93. “Optical Activity in Conformationally Flexible Molecules: A Theoretical Study of Large-Amplitude Vibrational Averaging in (R)-3-Chloro-1-butene,” T. Daniel Crawford and Wesley D. Allen, Mol. Phys. 107, 1041-1057 (2009).

92. “A Hierarchy of Homodesmotic Reactions for Thermochemistry,” Steven E. Wheeler, Kendall N. Houk, Paul v. R. Schleyer, and Wesley D. Allen, J. Am. Chem. Soc. 131, 2547-2560 (2009).

91. “The Enthalpy of Formation and Anharmonic Force Field of Diacetylene,” Andrew C. Simmonett, Henry F. Schaefer III, and Wesley D. Allen, J. Chem. Phys. 130, 044301: 1-10 (2009).

90. “Origin of the SN2 Benzylic Effect,” Boris Galabov, Valia Nikolova, Jeremiah J. Wilke, Henry F. Schaefer III, and Wesley D. Allen, J. Am. Chem. Soc. 130, 9887-9896 (2008).

89. “Anchoring the Absolute Proton Affinity Scale,” Gábor Czakó, Edit Mátyus, Andrew C. Simmonett, Attila G. Császár, Henry F. Schaefer III, and Wesley D. Allen, J. Chem. Theory Comput. 4, 1220-1229 (2008).

88. “Capture of Hydroxymethylene and Its Fast Disappearance through Tunnelling,” Peter R. Schreiner, Hans Peter Reisenauer, Frank C. Pickard, Andrew C. Simmonett, Wesley D. Allen, Edit Mátyus, and Attila G. Császár, Nature 453, 906-909 (2008).  See commentaries and news articles on this work in Nature (Vol. 453, p. 862), Chemistry World (July 2008, p. 23), and Angewandte Chemie (Vol. 47, p. 2).

87. “Triple Excitations in State-Specific Multireference Coupled Cluster Theory. Application of Mk-MRCCSDT and Mk-MRCCSDT-n Methods to Model Systems,” Francesco A. Evangelista, Andrew C. Simmonett, Wesley D. Allen, Henry F. Schaefer III, and Jürgen Gauss, J. Chem. Phys. 128, 124104: 1-13 (2008).

86. “Establishment of the C2H5 + O2 Reaction Mechanism: A Combustion Archetype,” Jeremiah J. Wilke, Wesley D. Allen, and Henry F. Schaefer III, J. Chem. Phys. 128, 074308: 1-9 (2008).

85. “On the Convergence of Z-Averaged Perturbation Theory (ZAPT),” Steven E. Wheeler, Wesley D. Allen, and Henry F. Schaefer III, J. Chem. Phys. 128, 074107: 1-11 (2008).

84. “Ionization Thresholds of Small Carbon Clusters: Tunable VUV Experiments and Theory,” Leonid Belau, Steven E. Wheeler, Brian W. Ticknor, Musahid Ahmed, Stephen R. Leone, Wesley D. Allen, Henry F. Schaefer III, and Michael A. Duncan, J. Am. Chem. Soc. 129, 10229-10243 (2007).

83. “In Search of Definitive Signatures of the Elusive NCCO Radical,” Andrew C. Simmonett, Francesco A. Evangelista, Wesley D. Allen, and Henry F. Schaefer III, J. Chem. Phys. 127, 014306: 1-9 (2007).

82. Wesley D. Allen, “Commentary on the SQM Technique” in Molecular Quantum Mechanics, Analytic Gradients and Beyond, Selected Papers by P. Pulay, edited by Attila G. Császár, Géza Fogarasi, Henry F. Schaefer, and Péter G. Szalay (ELTE Institute of Chemistry, Budapest, Hungary, 2007).

81. “Model Systems for Probing Metal Cation Hydration: The V+(H2O) and ArV+(H2O) Complexes,” Veronika Kasalová, Wesley D. Allen, Henry F. Schaefer III, Emmanuel D. Pillai, and Michael A. Duncan, Roger E. Miller Memorial Issue, J. Phys. Chem. A 111, 7599-7610 (2007).

80. “Coupling Term Derivation and General Implementation of State-Specific Multireference Coupled Cluster Theories,” Francesco A. Evangelista, Wesley D. Allen, and Henry F. Schaefer III, J. Chem. Phys. 127, 024102: 1-17 (2007).

79. “Thermochemistry of Key Soot Formation Intermediates: C3H3 Isomers,” Steven E. Wheeler, Kenneth A. Robertson, Wesley D. Allen, Henry F. Schaefer III, Yannick J. Bomble, and John F. Stanton, Jim Miller Festschrift, J. Phys. Chem. A 111, 3819-3830 (2007).

78. “PSI3: An Open-Source Ab Initio Electronic Structure Package,” T. Daniel Crawford, C. David Sherrill, Edward F. Valeev, Justin T. Fermann, Rollin A. King, Matthew L. Leininger, Shawn T. Brown, Curtis L. Janssen, Edward T. Seidl, Joseph P. Kenny, and Wesley D. Allen, J. Comput. Chem. 28, 1610-1616 (2007).

77. “Molecular Structures of the Two Most Stable Conformers of Free Glycine,” Veronika Kasalová, Wesley D. Allen, Henry F. Schaefer III, Eszter Czinki, and Attila G. Császár, J. Comput. Chem. 28, 1373-1383 (2007).

76. “Unimolecular thermal fragmentation of ortho-benzyne,” Xu Zhang, Alan T. Maccarone, Mark R. Nimlos, Shuji  Kato, Veronica M. Bierbaum, G. Barney Ellison, Branko Ruscic, Andrew C. Simmonett, Wesley D. Allen, and Henry F. Schaefer, J. Chem. Phys. 126, 044312: 1-20 (2007).

75. “Secondary Structures of Peptides and Proteins via NMR Chemical Shielding Anisotropy (CSA) Parameters,” Eszter Czinki, Attila G. Császár, Gábor Magyarfalvi, Peter R. Schreiner, and Wesley D. Allen, J. Am. Chem. Soc. 129, 1568-1577 (2007).

74. “High-Order Excitations in State-Universal and State-Specific Multireference Coupled Cluster Theories: Model Systems,” Francesco A. Evangelista, Wesley D. Allen, and Henry F. Schaefer III, J. Chem. Phys. 125, 154113: 1-16 (2006).

73. “Popular Theoretical Methods Predict Benzene and Arenes to be Nonplanar,” Damian Moran, Andrew C. Simmonett, Franklin E. Leach III, Wesley D. Allen, Paul v. R. Schleyer, and Henry F. Schaefer III, J. Am. Chem. Soc. 128, 9342-9343 (2006), communication. See highlight in Editor's Choice, Science 313, 149 (July 14, 2006 issue).

72. “Adiabatic Approximations to Internal Rotation,” Wesley D. Allen, Andras Bodi, Viktor Szalay, and Attila G. Császár, J. Chem. Phys. 124, 224310: 1-9 (2006).

71. “Model Identity SN2 Reactions CH3X + X (X = F, Cl, CN, OH, SH, NH2, PH2): Marcus Theory Analyzed,” Jason M. Gonzales, Wesley D. Allen, and Henry F. Schaefer III, J. Phys. Chem. A 109, 10613-10628 (2005).

70. “H-C-SiH3: Direct Generation and Spectroscopic Identification of Ethylidene’s Cousin,” Peter R. Schreiner, Hans Peter Reisenauer, Kurt Sattelmeyer, and Wesley D. Allen, J. Am. Chem. Soc., 127, 12156-12157 (2005), communication.

69. “On the Nature of the Møller-Plesset Critical Point,” Alexey V. Sergeev, David Z. Goodson, Steven E. Wheeler, and Wesley D. Allen, J. Chem. Phys. 123, 064105: 1-11 (2005)

68. “Downfield Proton Chemical Shifts Are Not Reliable Aromaticity Indicators,” Chaitanya S. Wannere, Clémence Corminboeuf, Wesley D. Allen, Henry F. Schaefer III, and Paul v. R. Schleyer, Organic Letters 7, 1457-1460 (2005).

67. “The Ab Initio Limit Quartic Force Field of BH3,” Michael S. Schuurman, Wesley D. Allen, and Henry F. Schaefer III, J. Comput. Chem. 26, 1106-1112 (2005).

66. “The Highly Anharmonic BH5 Potential Energy Surface Characterized in the Ab Initio Limit,” Michael S. Schuurman, Wesley D. Allen, Paul von Ragué Schleyer, and Henry F. Schaefer III, J. Chem. Phys. 122, 104302: 1-12 (2005).

65. “Thermochemistry of Disputed Soot Formation Intermediates C4H3 and C4H5,” Steven E. Wheeler, Wesley D. Allen, and Henry F. Schaefer III, J. Chem. Phys. 121, 8800-8813 (2004).

64. “Molecular Structure of Proline,” Wesley D. Allen, Eszter Czinki, and Attila G. Császár, Chem. Eur. J. 10, 4512-4517 (2004).

63. “Toward Subchemical Accuracy in Computational Thermochemistry: Focal Point Analysis of the Heat of Formation of NCO and [H,N,C,O] Isomers,” Michael S. Schuurman, Steven R. Muir, Wesley D. Allen, and Henry F. Schaefer III, J. Chem. Phys. 120, 11586-11599 (2004).

62. “Triplet H-C-SiHCl2: Combined Matrix-IR and CCSD(T) Identification, and the Role of the Open-Shell Singlet State,” Peter R. Schreiner, Hans Peter Reisenauer, Wesley D. Allen, and Kurt W. Sattelmeyer, Organic Letters 6, 1163-1166 (2004).

61. “The Electronic Structure and Vibrational Spectrum of trans-HNOO,” Roger L. DeKock, Michael J. McGuire, Piotr Piecuch, Wesley D. Allen, Henry F. Schaefer III, Karol Kowalski, Stanislaw A. Kucharski, Monika Musial, Adam R. Bonner, Steven A. Spronk, Daniel B. Lawson, and Sandra L. Laursen, J. Phys. Chem. A 108, 2893-2903 (2004)

60. “Low-Lying Electronic States of FeNC and FeCN: A Theoretical Journey into Isomerization and Quartet/Sextet Competition,” Nathan J. DeYonker, Yukio Yamaguchi, Wesley D. Allen, Chaeho Pak, and Henry F. Schaefer III, J. Chem. Phys. 120, 4726-4741 (2004).

59. “On the Accuracy Limits of Orbital Expansion Methods: Explicit Effects of k-Functions on Atomic and Molecular Energies,” Edward F. Valeev, Wesley D. Allen, Rigoberto Hernandez, C. David Sherrill, and Henry F. Schaefer III, J. Chem. Phys. 118, 8594-8610 (2003).

58. “Complete Basis Set Limit Studies of Conventional and R12 Correlation Methods: The Silicon Dicarbide (SiC2) Barrier to Linearity,” Joseph P. Kenny, Wesley D. Allen, and Henry F. Schaefer III, J. Chem. Phys. 118, 7353-7365 (2003).

57. “High Level Ab Initio Structure and Energetic Studies of SN2 Reactions of the Type CH3X + F (X = F, Cl, CN, OH, SH, NH2, PH2),” Jason M. Gonzales, Chaeho Pak, R. Sidney Cox, Wesley D. Allen, György Tarczay, and Attila G. Császár, Chem. Eur. J. 9, 2173-2192 (2003).

56. “Fragmentation Path for Hydrogen Atom Dissociation from Methoxy Radical,” Nicholas D. K. Petraco, Wesley D. Allen, and Henry F. Schaefer III, J. Chem. Phys. 116, 10229-10237 (2002).

55. “A Combined Crossed Beam, Ab Initio, and Rice-Ramsperger-Kassel-Marcus Investigation of the Reaction of Carbon Atoms C(3Pj) with Benzene, C6H6 (X 1A1g) and d6-Benzene, C6D6 (X 1A1g),” I. Hahndorf, Y. T. Lee, R. I. Kaiser, L. Vereecken, J. Peeters, H. F. Bettinger, P. R. Schreiner, P. v. R. Schleyer, W. D. Allen, and H. F. Schaefer III, J. Chem. Phys. 116, 3248-3262 (2002).

54. “Assessment of Density Functional Theory for Model SN2 Reactions: CH3X + F (X = F, Cl, CN, OH, SH, NH2, PH2),” Jason M. Gonzales, Sidney Cox III, Shawn T. Brown, Wesley D. Allen, and Henry F. Schaefer III, J. Phys. Chem. A 105, 11327-11346 (2001).

53. “Dream or Reality: Complete Basis Set Full Configuration Interaction Potential Energy Hypersurfaces,” Attila G. Császár, György Tarczay, Matthew L. Leininger, Oleg L. Polyansky, Jonathan Tennyson, and Wesley D. Allen, in Spectroscopy from Space, edited J. Demaison and K. Sarka (Kluwer, Dordrecht, 2001) pp. 317-339.

52. “Systematic Study of Selected Diagonalization Methods for Configuration Interaction Matrices,” Matthew L. Leininger, C. David Sherrill, Wesley D. Allen, and Henry F. Schaefer III, J. Comput. Chem. 22, 1574-1589 (2001).

51. “Interlocking Triplet Electronic States of Isocyanic Acid: Sources of Nonadiabatic Photofragmentation Dynamics,” Edward F. Valeev, Wesley D. Allen, Henry F. Schaefer III, Attila G. Császár, and Allan L. L. East, J. Phys. Chem. A 105, 2716-2730 (2001).

50. “The Second-Order Møller-Plesset Limit for the Barrier to Linearity of Water,” Edward F. Valeev, Wesley D. Allen, Henry F. Schaefer III, and Attila G. Császár, J. Chem. Phys. 114, 2875-2878 (2001).

49. “Ab Initio Determination of Accurate Ground Electronic State Potential Energy Hypersurfaces for Small Molecules,” Attila G. Császár, Wesley D. Allen, Yukio Yamaguchi, and Henry F. Schaefer III, in Computational Molecular Spectroscopy, edited by P. Jensen and P. R. Bunker (Wiley, New York, 2000) pp. 15-68.

48. “The C2H5 + O2 Reaction Mechanism: High-Level Ab Initio Characterizations,” Jonathan C. Rienstra-Kiracofe, Wesley D. Allen, and Henry F. Schaefer III, J. Phys. Chem. A 104, 9823-9840 (2000).

47. “Is Møller-Plesset Perturbation Theory a Convergent Ab Initio Method?,” Matthew L. Leininger, Wesley D. Allen, C. David Sherrill, and Henry F. Schaefer III, J. Chem. Phys. 112, 9213-9222 (2000).

46. “On Apparent Quantized Transition State Thresholds in the Photofragmentation of Acetaldehyde,” Rollin A. King, Wesley D. Allen, and Henry F. Schaefer III, J. Chem. Phys. 112, 5585-5592 (2000).

45. “Anharmonic Force Field, Vibrational Energies, and Barrier to Inversion of SiH3,” Kirsten Aarset, Attila G. Császár, Edwin L. Sibert III, Wesley D. Allen, Henry F. Schaefer III, Wim Klopper, and Jozef Noga, J. Chem. Phys. 112, 4053-4063 (2000).

44. “Comment on ‘High Level Ab Initio Density Functional Study of the CH + NO Reaction Product Branching’,” Allan L. L. East and Wesley D. Allen, J. Phys. Chem. 104, 1362 (2000).

43. “The Barrier to Linearity of Water,” György Tarczay, Attila G. Császár, Wim Klopper, Viktor Szalay, Wesley D. Allen, and Henry F. Schaefer III, J. Chem. Phys. 110, 11971-11981 (1999).

42. “Fragmentation Surface of Triplet Ketene,” Rollin A. King, Wesley D. Allen, Buyong Ma, and Henry F. Schaefer III, Faraday Discuss. Chem. Soc. 110, 23-50 (1998).

41. “In Pursuit of the Ab Initio Limit for Conformational Energy Prototypes,” Attila G. Császár, Wesley D. Allen, and Henry F. Schaefer III, J. Chem. Phys. 108, 9751-9764 (1998).

40. “Benchmark Configuration Interaction Spectroscopic Constants for X 1Sg+ C2 and X 1S + CN+,” Matthew L. Leininger, C. David Sherrill, Wesley D. Allen, and Henry F. Schaefer III, J. Chem. Phys. 108, 6717-6721 (1998).

39. “Hartree-Fock Orbital Instability Envelopes in Highly Correlated Single-Reference Wavefunctions,” T. Daniel Crawford, John F. Stanton, Wesley D. Allen, and Henry F. Schaefer III, J. Chem. Phys. 107, 10626-10632 (1997).

38. "Toward Resolution of the Silicon Dicarbide (SiC2) Saga: Ab Initio Excursions in the Web of Polytopism," Ida M. B. Nielsen, Wesley D. Allen, Attila G. Császár, and Henry F. Schaefer III, J. Chem. Phys. 107, 1195-1211 (1997).

37. “Variable Reaction Coordinate Direct RRKM Theory,” Stephen J. Klippenstein and Wesley D. Allen, Ber. Bunsenges. Phys. Chem. 101, 423-437 (1997).

36. “Mechanism of the C2H5 + O2 Reaction,” Igor S. Ignatyev, Yaoming Xie, Wesley D. Allen, and Henry F. Schaefer III, J. Chem. Phys. 107, 141-155 (1997).

35. “The Torsional Conformations of Butane: Definitive Energetics from Ab Initio Methods,” Norman L. Allinger, Justin T. Fermann, Wesley D. Allen, and Henry F. Schaefer III, J. Chem. Phys. 106, 5143-5150 (1997).

34. “General Derivative Relations for Anharmonic Force Fields,” Wesley D. Allen, Attila G. Császár, Viktor Szalay, and Ian M. Mills, Mol. Phys. 89, 1213-1221 (1996).

33. “Cyclopropyne and Silacyclopropyne: A World of Difference,” C. David Sherrill, Christopher G. Brandow, Wesley D. Allen, and Henry F. Schaefer III, J. Am. Chem. Soc. 118, 7158-7163 (1996).

32. “A High Level Map and Direct Statistical Treatment of the Fragmentation of Singlet Ketene,” Stephen J. Klippenstein, Allan L. L. East, and Wesley D. Allen, J. Chem. Phys. 105, 118-140 (1996).

31. “Is the Oxywater Radical Cation More Stable Than Neutral Oxywater?” Yaoming Xie, Wesley D. Allen, Yukio Yamaguchi, and Henry F. Schaefer III, J. Chem. Phys. 104, 7615-7623 (1996).

30. “The Electron Affinity of CF3,” Deanna M. Miller, Wesley D. Allen, and Henry F. Schaefer III, Mol. Phys. 88, 727-739 (1996).

29. “The effect of 1s correlation on De, re, and we of first-row diatomics,” Attila G. Császár and Wesley D. Allen, J. Chem. Phys. 104, 2746-2748 (1996).

28. “The Anharmonic Force Field and Equilibrium Molecular Structure of Ketene,” Allan L. L. East, Wesley D. Allen, and Stephen J. Klippenstein, J. Chem. Phys. 102, 8506-8532 (1995).

27. “The SN2 Identity Exchange Reaction F + CH3F → CH3F + F: Definitive Ab Initio Predictions,” Brian D. Wladkowski, Wesley D. Allen, and John I. Brauman, J. Phys. Chem. 98, 13532-13540 (1994).

26. “A First Principles Theoretical Determination of the Rate Constant for the Dissociation of Singlet Ketene,” Stephen J. Klippenstein, Allan L. L. East, and Wesley D. Allen, J. Chem. Phys. 101, 9198-9201 (1994).

25. “Ab Initio Methods for Vibrational Analyses: Rigorous Quantum Mechanical Foundations,” Wesley D. Allen, in Proceedings of the Fourteenth International Conference on Raman Spectroscopy, edited by N.-T. Yu and X.-Y. Li (John Wiley & Sons, Chichester, 1994) p. 218.

24. “The Proton-Transfer Surface of CH3OHF,” Brian D. Wladkowski, Allan L. L. East, Jennifer E. Mihalick, Wesley D. Allen, and John I. Brauman, J. Chem. Phys. 100, 2058-2088 (1994).

23. “The Heat of Formation of NCO,” Allan L. L. East and Wesley D. Allen, J. Chem. Phys. 99, 4638-4650 (1993).

22. “The [FHCl] Molecular Anion: Structural Aspects, Global Surface, and Vibrational Eigenspectrum,” Neil E. Klepeis, Allan L. L. East, Attila G. Császár, Wesley D. Allen, Timothy J. Lee, and David W. Schwenke, J. Chem. Phys. 99, 3865-3897 (1993).

21. “Ab Initio Anharmonic Vibrational Analyses of Non-Rigid Molecules,” Wesley D. Allen, Allan L. L. East, and Attila G. Császár, in Structures and Conformations of Non-Rigid Molecules, edited by J. Laane, M. Dakkouri, B. van der Veken, and H. Oberhammer (Kluwer Academic Publishers, Dordrecht, Netherlands, 1993) pp. 343-373.

20. “On the Ab Initio Determination of Higher-Order Force Constants at Nonstationary Reference Geometries,” Wesley D. Allen and Attila G. Császár, J. Chem. Phys. 98, 2983-3015 (1993).

19. “Characterization of the X 1A' State of Isocyanic Acid,” Allan L. L. East, Christopher S. Johnson, and Wesley D. Allen, J. Chem. Phys. 98, 1299-1328 (1993).

18. “The SN2 Identity Exchange Reaction ClCH2CN + Cl → Cl + ClCH2CN: Experiment and Theory,” Brian D. Wladkowski, Kieran F. Lim, Wesley D. Allen, and John I. Brauman, J. Am. Chem. Soc. 114, 9136-9153 (1992).

17. “The Puckering Inversion Barrier and Vibrational Spectrum of Cyclopentene. A Scaled Quantum Mechanical Force Field Algorithm,” Wesley D. Allen, Attila G. Császár, and David A. Horner, J. Am. Chem. Soc. 114, 6834-6849 (1992).

16. “The Sodium Superoxide Radical: X 2A2 and A 2B2 Potential Energy Surfaces,” David A. Horner, Wesley D. Allen, Attila G. Császár, and Henry F. Schaefer III, Chem. Phys. Lett. 186, 346-355 (1991).

15. “A Systematic Study of Molecular Vibrational Anharmonicity and Vibration-Rotation Interaction by Self-Consistent-Field Higher Derivative Methods. Linear Polyatomic Molecules,” Wesley D. Allen, Yukio Yamaguchi, Attila G. Császár, D. Allen Clabo, Jr., Richard B. Remington, and Henry F. Schaefer III, Chem. Phys. 145, 427-466 (1990).

14. “The Lithium Superoxide Radical: Symmetry Breaking Phenomena and Potential Energy Surfaces,” Wesley D. Allen, David A. Horner, Roger L. DeKock, Richard B. Remington, and Henry F. Schaefer III, Chem. Phys. 133, 11-45 (1989).

13. “The Anharmonic Force Fields of HOF and F2O,” Walter Thiel, Gustavo Scuseria, Henry F. Schaefer III, and Wesley D. Allen, J. Chem. Phys. 89, 4965-4975 (1988).

12. “Reaction Paths for the Dissociation a 3A" CH2CO → X 3B1 CH2 + X 1S + CO,” Wesley D. Allen and Henry F. Schaefer III, J. Chem. Phys. 89, 329-344 (1988).

11. “A Systematic Study of Molecular Vibrational Anharmonicity and Vibration-Rotation Interaction by Self-Consistent-Field Higher Derivative Methods. Asymmetric Top Molecules,” D. Allen Clabo, Jr., Wesley D. Allen, Richard B. Remington, Yukio Yamaguchi, and Henry F. Schaefer III, Chem. Phys. 123, 187-239 (1988).

10. “How Bent Can a Benzene Be? The Molecular Structure, Infrared Spectrum, and Energetics of [6]Paracyclophane,” Timothy J. Lee, Julia E. Rice, Wesley D. Allen, Richard B. Remington, and Henry F. Schaefer III, Chem. Phys. 123, 1-25 (1988).

9. “An Examination of the 2 1A1 States of Formaldehyde and Ketene Including Analytic Configuration Interaction Energy First Derivatives for Singlet Excited Electronic States of the Same Symmetry as the Ground State,” Wesley D. Allen and Henry F. Schaefer III, J. Chem. Phys. 87, 7076-7095 (1987).

8. “The Analytic Evaluation of Energy First Derivatives for Two-Configuration Self-Consistent-Field Configuration Interaction (TCSCF-CI) Wave Functions. Application to Ozone and Ethylene,” Timothy J. Lee, Wesley D. Allen, and Henry F. Schaefer III, J. Chem. Phys. 87, 7062-7075 (1987).

7. “[5]Paracyclophane: An Important Example of Ring Strain and Aromaticity in Hydrocarbon Compounds,” Julia E. Rice, Timothy J. Lee, Richard B. Remington, Wesley D. Allen, D. Allen Clabo, Jr., and Henry F. Schaefer III, J. Am. Chem. Soc. 109, 2902-2909 (1987).

6. “An Ab Initio Study of the Vibrational Spectrum of Bicyclo[1.1.0]but-1(3)-ene,” B. Andes Hess, Jr., Wesley D. Allen, D. Michalska, L. J. Schaad, and Henry F. Schaefer III, J. Am. Chem. Soc. 109, 1615-1621 (1987).

5. “The Infrared Spectrum of the Hydrogen Bifluoride Anion: Unprecedented Variation with Level of Theory,” Curtis L. Janssen, Wesley D. Allen, Henry F. Schaefer III, and Joel M. Bowman, Chem. Phys. Lett. 131, 352-358 (1986).

4. “Geometrical Structures, Force Constants, and Vibrational Spectra of SiH, SiH2, SiH3, and SiH4,” Wesley D. Allen and Henry F. Schaefer III, Chem. Phys. 108, 243-274 (1986).

3. “The Experimental Vibrational Spectra, Vibrational Assignment, and Normal Coordinate Analysis of Thiirane-h4 and -d4 and cis- and trans-1,2-Dideuteriothiirane: Ab Initio Theoretical IR Spectra of Thiirane, Thiirene, and Isotopically Substituted Derivatives,” Wesley D. Allen, John E. Bertie, M. Victor Falk, B. Andes Hess, Jr., George B. Mast, David A. Othen, L. J. Schaad, and Henry F. Schaefer III, J. Chem. Phys. 84, 4211-4227 (1986).

2. “Ab Initio Studies of the Low-Lying Electronic States of Ketene,” Wesley D. Allen and Henry F. Schaefer III, J. Chem. Phys. 84, 2212-2225 (1986).

1. “Absorbing Colloid Flotation of Cu(II) with a Chelating Surfactant,” Wesley D. Allen, Mark M. Jones, Wanda C. Mitchell, and David J. Wilson, Sep. Sci. 14, 769-776 (1979).