212:) for N = 3, 4 and differs for N ≥ 5. Thus, N = 5 is an important boundary that affects the choice of coordinates. An advantage of employing this variable set is its inherent closure under all permutations of atoms. This implies that regardless of the order in which atoms are permuted, the resulting set of variables remains unchanged. However, the main focus pertains to permutations involving identical atoms, as the PES must be invariant under such transformations.
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reaction. They addressed permutational symmetry by replicating data for permutations of the H atoms. In contrast to this approach, the PIP method uses the linear least-square method to accurately match tens of thousands of electronic energies for both reactive and non-reactive systems mathematically.
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His research interests are in basic theories of chemical reactivity. His AAAS fellow citation cited him “for distinguished contributions to reduced dimensionality quantum approaches to reaction rates and to the formulation and application of self-consistent field approaches to molecular vibrations.”
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is a range parameter) offers a method for mathematically characterizing high-dimensional PESs. By fixing the range parameter in the Morse variable, the PES can be determined through linear least-squares fitting of computed electronic energies for the system at various structural arrangements. The
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Simulating potential energy surfaces (PESs) for reactive and non-reactive systems is of broad utility in theoretical and computational chemistry. Development of global PESs, or surfaces spanning a broad range of nuclear coordinates, is particularly necessary for certain applications, including
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Generally, the functions used in fitting potential energy surfaces to experimental and/or electronic structure theory data are based on the choice of coordinates. Most of the chosen coordinates are bond stretches, valence and dihedral angles, or other curvilinear coordinates such as the
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Rather than utilizing all of the internuclear distances, theoretical chemists often analytical equations for PESs by using a set of internal coordinates. For systems containing more than four atoms, the count of internuclear distances deviates from the equation
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adoption of a permutationally invariant fitting basis, whether in the form of all internuclear distances or transformed variables like Morse variables, facilitates the attainment of accurate fits for molecules and clusters.
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Townsend, D.; Lahankar, S. A.; Lee, S. K.; Chambreau, S. D.; Suits, A. G.; Zhang, X.; Rheinecker, J.; Harding, L. B.; Bowman, J. M. (2004), "The roaming atom: Straying from the reaction path in formaldehyde decomposition",
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or polyspherical coordinates. There are advantages to each of these choices. In the PIP approach, the N(N − 1)/2 internuclear distances are utilized. This number of variables is equal to 3N −6 (or 3N − 5 = 1 for
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for polyatomic molecules and clusters. Approximately fifty potential energy surfaces for molecules and clusters have been simulated employing his permutationally invariant polynomial method.
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904:"A New Many-Body Potential Energy Surface for HCl Clusters and Its Application to Anharmonic Spectroscopy and Vibration–Vibration Energy Transfer in the HCl Trimer"
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Linear least-squares polynomial fits of indicated order n and r-value in the variables r and y to a Morse potential.
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Huang, X.; McCoy, A. B.; Bowman, J. M.; Johnson, L. M.; Savage, C.; Dong, F.; Nesbitt, D. J. (2006),
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atoms). As an example, Collins and his team developed a method employing different sets of 3
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Bowman is the author or co-author of more than 600 publications and is a member of the
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APS Membership listing, Division of Atomic, Molecular & Optical
Physics, 2008
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Thompson, Keiran C.; Jordan, Meredith J. T.; Collins, Michael A. (1998-05-22).
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Bowman, J. M. (2000), "Beyond
Platonic Molecules (An Invited "Perspective")",
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OH from a full-dimensional, permutationally invariant potential energy surface
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Yin, H. M.; Kable, S. H.; Zhang, X.; Bowman, J. M. (2006), "Signatures of H
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American Association for the Advancement of Science
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189:−6 internal coordinates, which they applied to analyze the H CH
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Chen, Jun; Xu, Xin; Xu, Xin; Zhang, Dong H. (2013-06-14).
647:"Joel Bowman's view from the top of theoretical chemistry"
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Bowman is well known for his contributions in simulating
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is an
American physical chemist and educator. He is the
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485:"Quantum deconstruction of the infrared spectrum of CH
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to it so that it can be listed with similar articles.
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Potential energy curve of the internal rotation of CH
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International
Academy of Quantum Molecular Sciences
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540:CO Photodissociation from two electronic states",
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148:Permutationally invariant polynomial (PIP) method
902:Mancini, John S.; Bowman, Joel M. (2014-09-04).
698:Qu, Chen; Yu, Qi; Bowman, Joel M. (2018-04-20).
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620:, Emory University, Fall 2005, archived from
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116:. He received the Herschbach Medal. He is a
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23:Picture of Prof. Emeritus Joel Mark Bowman
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100:Professor of Theoretical Chemistry at
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908:The Journal of Physical Chemistry A
800:Jiang, Bin; Guo, Hua (2013-08-06).
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981:needs additional or more specific
53:California Institute of Technology
49:University of California, Berkeley
14:
585:Vibrational Dynamics of Molecules
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861:The Journal of Chemical Physics
806:The Journal of Chemical Physics
759:The Journal of Chemical Physics
108:Publications, honors and awards
1028:21st-century American chemists
645:Esciencecommons (2013-08-22).
329:is the distance between atoms
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614:Selected Academic Highlights
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961:Bowman's home page at Emory
171:quantum reactive scattering
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142:potential energy surfaces
122:American Physical Society
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675:2008-11-21 at the
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1002:July 2023
936:1089-5639
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