Positions

Overview

  • I grew up on a family farm in Bryant, Arkansas, but always preferred reading fiction and learning all areas of science. As I went through graduate school, I was most interested in the more mathematical subject of physical chemistry and was intrigued by the counterintuitive field of quantum mechanics. I eventually studied at the University of Arkansas under the person (Peter Pulay) who single-handedly made optimization of molecular geometry using quantum mechanics practical. After my PhD in 1987 I went to do postdoctoral research with a chemist who had just moved from UC Berkeley to the University of Georgia (Fritz Schaefer). While there I worked on various organic systems, such as carbenes, nitrenes, and phosphorus clusters. While at Georgia I obtained a working knowledge of all aspects of quantum software through writing code in nearly every module. In 1991 I came to UAB and started working on the area of reactive oxygen species (ROS). These compounds are a necessary evil, as they are the inevitable by-product of respiration using molecular oxygen. Theoretically these compounds are challenging, because even normally accurate electron correlation methods have difficulty predicting the vibrational spectrum of ONOO−. The problematic mode was the twist, where the molecule goes from planar (Cs symmetry) to nonplanar (C1 symmetry). If a theory has a bias toward breaking symmetry, then it will predict that the nonplanar structure is lower in energy, making the planar form a transition state with an imaginary frequency. In our group, students understand the theory behind the approximation techniques, their limitations, and the warning signs of artifactual behavior, and would be qualified to do research in other theoretical groups throughout the world.
  • Selected Publications

    Academic Article

    Year Title Altmetric
    2017 Synthesis, Linear, and Nonlinear Optical Properties of Phosphonato-Substituted Bithiophenes Derived from 2,2-Dimethyl-1,3-propanediolEuropean Journal of Inorganic Chemistry.  2017:4077-4093. 2017
    2014 Polymorphism in paracetamol: evidence of additional forms IV and V at high pressure.Journal of Physical Chemistry A.  118:6068-6077. 2014
    2013 Conformational Analysis of Retinoic Acids: Effects of Steric Interactions on Nonplanar Conjugated Polyenes.Journal of Molecular Structure: THEOCHEM.  1011:11-20. 2013
    2012 Syntheses, X-ray crystal structures, and optical, fluorescence, and nonlinear optical characterizations of diphenylphosphino-substituted bithiophenes.Inorganic Chemistry.  51:2016-2030. 2012
    2007 Analysis of charge distribution in excited states of substituted benzenesACS National Meeting Book of Abstracts.  233:213-213. 2007
    2007 Comparison of basis set superposition errors for cc-pVnZ and pc-n basis setsACS National Meeting Book of Abstracts.  233:262-262. 2007
    2004 Solid-state amidization and imidization reactions in vapor-deposited poly(amic acid)Journal of Polymer Science Part A: Polymer Chemistry.  42:5999-6010. 2004
    2004 Ab initio predictions of the heats of formation of nitroprismanes.ACS National Meeting Book of Abstracts.  228:U526-U526. 2004
    2003 Nonplanarity at tri-coordinated aluminum and gallium: cyclic structures for X3Hn(m) (X = B, Al, Ga).Journal of the American Chemical Society.  125:16397-16407. 2003
    2003 AB initio studies of the reaction between peroxynitrite and carbon dioxide.ACS National Meeting Book of Abstracts.  225:U767-U767. 2003
    2003 Project-based molecular spectroscopy component in the undergraduate physical chemistry laboratoryACS National Meeting Book of Abstracts.  225:U341-U342. 2003
    2001 Structural studies on conformationally defined 6-s-trans UAB retinoidsJournal of Molecular Structure: THEOCHEM.  549:39-45. 2001
    2000 A theoretical study of B2Li6Chemical Physics Letters.  329:239-247. 2000
    2000 Will an eta(3)-Si3H3 ligand form sandwich compounds with main group elements? (vol 122, pg 1725, 2000)Journal of the American Chemical Society.  122:3799-3799. 2000
    2000 Will an η3-Si3H3 ligand form sandwich compounds with main group elements?Journal of the American Chemical Society.  122:1725-1728. 2000
    1999 Ab initio calculation of the heats of formation of nitrosamides: Comparison with nitramidesJournal of Physical Chemistry A.  103:11026-11033. 1999
    1999 Theoretical studies of B2Lin(n = 1-4)Journal of Physical Chemistry A.  103:9931-9937. 1999
    1999 Computer applications in the undergraduate physical chemistry laboratory-II: Structure and bonding.ACS National Meeting Book of Abstracts.  218:U308-U308. 1999
    1999 Stability of Hyperlithiated BoridesJournal of Physical Chemistry A.  103:710-715. 1999
    1998 Using mathcad to introduce physical chemistry undergraduates to geometry optimization by energy minimization.ACS National Meeting Book of Abstracts.  215:U371-U372. 1998
    1997 Theoretical Study of the Dimerization of Multiply-Bonded Aluminum-Nitrogen CompoundsInorganic Chemistry.  36:754-755. 1997
    1996 Carbene Rearrangements Unsurpassed: Details of the C(7)H(6) Potential Energy Surface Revealed.Journal of Organic Chemistry.  61:7030-7039. 1996
    1996 Ab initio and NMR study of peroxynitrite and peroxynitrous acid: Important biological oxidantsThe Journal of physical chemistry.  100:15087-15095. 1996
    1996 Comparison of ab initio and density functional theory for alkali peroxynitrite: A highly correlated system with Hartree-Fock instabilityThe Journal of physical chemistry.  100:6942-6949. 1996
    1996 Ab Initio Study of Pernitric Acid: Comparison with Experimental SpectraThe Journal of physical chemistry.  100:15731-15734. 1996
    1996 Predicting physical properties of peroxynitrite by quantum mechanics.Methods in Enzymology.  269:329-346. 1996
    1995 Ab initio predictions of the lowest electronic states, structures vibrational frequencies of phenylphosphinideneChemical Physics Letters.  246:59-65. 1995
    1995 Ab initio studies of peroxynitrite anion-water complexesStructural Chemistry.  6:323-332. 1995
    1995 Infrared absorption of cis- and trans-alkali-metal peroxynitrites (MOONO, M=Li, Na, and K) in solid argonJournal of Chemical Physics.  103:4026-4034. 1995
    1994 Role of Conformation of Peroxynitrite Anion (ONOO-) with Its Stability and ToxicityJournal of the American Chemical Society.  116:4115-4116. 1994
    1993 HP-4: the monoconjugate base from tetraphosphabicyclobutane. Evidence for an exo ground state conformation in the gas phaseChemical Physics Letters.  208:106-110. 1993
    1993 The Nearly Octahedral Hexamethylsulfur and Hexamethylselenium Molecules: Lighter Counterparts to the Recently Synthesized HexamethyltelluriumJournal of the American Chemical Society.  115:4155-4158. 1993
    1993 Methylphosphinidene (CH3P) and its rearrangement to phosphaethylene (CH2PH): Toward the observation of ground-state triplet CH3PThe Journal of physical chemistry.  97:1872-1877. 1993
    1992 Phenylnitrene: Energetics, Vibrational Frequencies, and Molecular StructuresJournal of the American Chemical Society.  114:5349-5355. 1992
    1992 The use of special coordinate axes in direct and semi-direct implementations of second-order perturbation theory, including the derivation of a horizontal recurrence relationCanadian Journal of Chemistry.  70:416-420. 1992
    1992 Ammonia alaneJournal of Chemical Physics.  96:5310-5317. 1992
    1992 Oxywater (water oxide): New evidence for the existence of a structural isomer of hydrogen peroxideThe Journal of physical chemistry.  96:9250-9254. 1992
    1991 The prototypical zinc carbene and zinc carbyne molecules ZnCH2 and HZnCH: Triplet electronic ground statesJournal of the Chemical Society, Chemical Communications.  621-622. 1991
    1991 Chlorogallanes (GaClH2, GaCl2H, and GaCl3) and Their Dimer IsomersInorganic Chemistry.  30:4225-4229. 1991
    1991 Do the Vinyl Isomers of C2H2Cl+ and C2H2Br+ Exist?Journal of the American Chemical Society.  113:7147-7151. 1991
    1991 AN INVESTIGATION OF MOLECULAR-IONS DERIVED FROM TETRAPHOSPHORUS (P4)ACS National Meeting Book of Abstracts.  201:9-PHYS. 1991
    1991 ON THE NATURE OF THE PHOSPHORUS-CARBON BOND IN METHYLENEPHOSPHONIUM IONSACS National Meeting Book of Abstracts.  201:166-PHYS. 1991
    1991 WHAT IS THE PREDOMINANT INTERMEDIATE IN THE PHOTOLYSIS OF PHENYL AZIDE - PHENYLNITRENE, AZEPINE OR THE CYANOCYCLOPENTADIENYL RADICALACS National Meeting Book of Abstracts.  201:173-PHYS. 1991
    1991 New variations in two-electron integral evaluation in the context of direct SCF proceduresChemical Physics.  150:163-171. 1991
    1991 Structure and energetics of the lowest1A1and1B1states of dichlorocarbeneJournal of Chemical Physics.  94:2063-2067. 1991
    1990 The triphosphorus anion (P3-): A near degeneracy between equilateral triplet and linear singlet electronic statesChemical Physics Letters.  166:303-306. 1990
    1990 An assessment for the full coupled cluster method including all single, double, and triple excitations: The diatomic molecules LIH, Li2, BH, LiF, C2, BeO, CN+, BF, NO+, and F2Journal of Chemical Physics.  92:568-573. 1990
    1990 Application of the GAPT Population Analysis to Some Organic Molecules and Transition StructuresJournal of the American Chemical Society.  112:4183-4186. 1990
    1990 Classical and nonclassical forms of the vinyl cation: A coupled cluster studyJournal of Chemical Physics.  92:3653-3658. 1990
    1990 Structure and Energetics of C2H4Br+: Ethylenebromonium Ion vs Bromoethyl CationsJournal of the American Chemical Society.  112:8260-8265. 1990
    1990 Vinylidene: The Final Chapter@Journal of the American Chemical Society.  112:8714-8719. 1990
    1989 Ab initio force constants and the reassignment of the vibrational spectra of all-trans-and all-cis-1,3,5,7-octatetraeneThe Journal of physical chemistry.  93:2341-2347. 1989
    1989 Structures, Energetics, and Vibrational Frequencies of the Silicon and Germanium Dichlorides and Dibromides and Their DimersInorganic Chemistry.  28:4092-4094. 1989
    1989 Silaketene: A product of the reaction between silylene and carbon monoxide?Journal of Chemical Physics.  90:1031-1035. 1989
    1989 Sodium Pentaphosphacyclopentadienide (NaP5) and the Pentaphosphacyclopentadienide Ion (P 5⊖) : Theoretical Predictions of Molecular Structures, Infrared and Raman SpectraAngewandte Chemie.  28:485-486. 1989
    1989 The reaction of methane with molecular oxygen: A semiquantitative estimate of the activation energyJournal of Chemical Physics.  90:6391-6394. 1989
    1989 Vinylidene radical cation: A sizable barrier to unimolecular rearrangement to the acetylene radical cationThe Journal of physical chemistry.  93:7560-7562. 1989
    1988 UHF natural orbitals for defining and starting MC-SCF calculationsJournal of Chemical Physics.  88:4926-4933. 1988
    1985 Direct inversion in the iterative subspace (DIIS) optimization of open-shell, excited-state, and small multiconfiguration SCF wave functionsJournal of Chemical Physics.  84:5728-5734. 1985

    Research Overview

  • The research in my group involves the application of quantum mechanics to molecules of biological interest. In an ongoing effort with Dr. Muccio, my students compute potential energy surfaces in order to understand the quantitative relationship of structure, energetics, and function in compounds related to retinoic acids. We are investigating these retinoid compounds as part of a multi-lab drug design effort in the area of cancer prevention. A past collaboration with Joe Beckman (now at the Linus Pauling Institute) used high level, high accuracy quantum calculations to predict the chemistry and spectroscopy of NO, peroxynitrite, and pernitric acid. This class of compounds is fraught with theoretical pitfalls such as symmetry breaking, which lead to erroneous conclusions by the typical end user of quantum chemistry software. Other areas where our group has done research is in accurate quantum chemical predictions of the vibrational spectra of materials under high pressure, fluorescence lifetimes of excited states in molecules that are candidates for optical power limiting, and predictions of NMR chemical shift patterns in polymer tacticity. Keywords - Quantum Chemistry, Spectroscopy, Nonlinear Optical Properties
  • Teaching Activities

  • CH117R - Genl Chemistry II Recitation (Fall Term 2011) 2011
  • CH115 - General Chemistry I (Summer Term 2010) 2010
  • CH115R - General Chemistry I Recitation (Summer Term 2010) 2010
  • CH115R - General Chemistry I Recitation (Summer Term 2010) 2010
  • CH115R - General Chemistry I Recitation (Summer Term 2010) 2010
  • CH326L - Struct/Bond Mol Spectros Lab (Spring Term 2010) 2010
  • CH115 - General Chemistry I (Fall Term 2009) 2009
  • CH117 - General Chemistry II (Fall Term 2009) 2009
  • CH117R - Genl Chemistry II Recitation (Fall Term 2009) 2009
  • CH117R - Genl Chemistry II Recitation (Fall Term 2009) 2009
  • CH115R - General Chemistry I Recitation (Summer Term 2009) 2009
  • CH115R - General Chemistry I Recitation (Summer Term 2009) 2009
  • CH117R - Genl Chemistry II Recitation (Summer Term 2009) 2009
  • CH117 - General Chemistry II (Spring Term 2009) 2009
  • CH326L - Struct/Bond Mol Spectros Lab (Spring Term 2009) 2009
  • CH326L - Struct/Bond Mol Spectros Lab (Spring Term 2009) 2009
  • CH115 - General Chemistry I (Fall Term 2008) 2008
  • CH117 - General Chemistry II (Summer Term 2008) 2008
  • CH115 - General Chemistry I (Spring Term 2008) 2008
  • CH115R - General Chemistry I Recitation (Spring Term 2008) 2008
  • CH115R - General Chemistry I Recitation (Spring Term 2008) 2008
  • CH115R - General Chemistry I Recitation (Spring Term 2008) 2008
  • CH115R - General Chemistry I Recitation (Spring Term 2008) 2008
  • CH326L - Struct/Bond Mol Spectros Lab (Spring Term 2008) 2008
  • CH326L - Struct/Bond Mol Spectros Lab (Spring Term 2008) 2008
  • CH625 - Mol Structure/Spectroscopy (Spring Term 2008) 2008
  • CH725 - Mol Structure/Spectroscopy (Spring Term 2008) 2008
  • CH115 - General Chemistry I (Fall Term 2007) 2007
  • Education And Training

  • Doctor of Philosophy in Chemistry, University of Arkansas
  • Full Name

  • Tracy Hamilton
  • Blazerid

  • hamilton