Zobrazeno 1 - 10 of 29 pro vyhledávání: '"Franklin B. Brown"'
1
New implementation of the graphical unitary group approach for multireference direct configuration interaction calculations
Autor: Ron Shepard, Isaiah Shavitt, Hans Lischka, Franklin B. Brown
Publikováno v: International Journal of Quantum Chemistry. 20:91-100
Improved procedures were used in a new computer implementation of the graphical unitary group approach, designed specifically for efficient multireference configuration interaction calculations for molecules. These procedures include improvements in
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f67fa26d0710d3e13cbad490159ace94
https://doi.org/10.1002/qua.560200810
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2
A New Potential Energy Surface for H2Br and Its Use To Calculate Branching Ratios and Kinetic Isotope Effects for the H + HBr Reaction
Autor: Gillian C. Lynch, Jian-guo Zhao, Donald G. Truhlar, Franklin B. Brown
Publikováno v: The Journal of Physical Chemistry. 99:207-225
We have carried out multireference configuration interaction calculations with a large basis set for the H[sub 2]Br system at 104 geometries preselected for convenient use in fitting an analytic potential energy surface for the reactions H + HBr [yie
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::179ee9218f81968ce237ac65e4551725
https://doi.org/10.1021/j100001a034
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3
Kinetic isotope studies of the gas-phase reaction (H,D,Mu)+HBr→(H,D,Mu)H+Br
Autor: Franklin B. Brown, Jian guo Zhao, Gillian C. Lynch, Donald G. Truhlar
Publikováno v: Hyperfine Interactions. 87:885-898
Reaction rate constants and kinetic isotope effects for the gas-phase reaction A + HBr→AH+Br, where A can be H, D, or Mu, have been studied using variational transition state theory with semiclassical tunneling on two semiempirical potential energy
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a0b6835ac145833acaf4393d5dd822d3
https://doi.org/10.1007/bf02068479
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4
Restricted basis functions for H2+ with use of overlap integrals of Slater-type orbitals
Autor: Franklin B. Brown, Babak Etemadi, Herbert W. Jones
Publikováno v: International Journal of Quantum Chemistry. 44:265-270
The Lowdin α-function method, augmented by the computer-generated C matrix, is applied to the H molecule. A LCAO (linear combination of atomic orbitals) method is employed using several s-orbitals with equal screening constants. Precautions are take
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::14a4b307c3b0bee5845a2631ba9b5ca6
https://doi.org/10.1002/qua.560440823
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5
The transition temperatures and dynamics for the argon–xenon N=7 mixed cluster series
Autor: Franklin B. Brown, Daniel H. Robertson
Publikováno v: The Journal of Chemical Physics. 93:702-710
Results of molecular‐dynamics calculations with quenching for the N=7 Ar–Xe mixed cluster series are reported. The phase‐transition temperatures have been determined and are discussed. The microscopic transitions between catchment regions on th
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8881acc5fccff62d5116e1960e1b1b3f
https://doi.org/10.1063/1.459521
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6
Ab initio theoretical studies of the CH2 + H .dblharw. CH3* .dblharw. CH + H2 reactions
Autor: Albert F. Wagner, Franklin B. Brown, Ron Shepard, Thomas H. Dunning, Mutsumi Aoyagi
Publikováno v: The Journal of Physical Chemistry. 94:3236-3241
Ab initio electronic structure characterizations of the reactants and parts of the addition reaction path for the title reaction are described. The wave function allows extensive correlation of all seven of the valence electrons via a CASSCF plus sin
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::427f277cea84efd82281a89fb5718461
https://doi.org/10.1021/j100371a002
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7
A combined simulated annealing and quasi-Newton-like conjugate-gradient method for determining the structure of mixed argon-xenon clusters
Autor: Ionel Michael Navon, Franklin B. Brown, Daniel H. Robertson
Publikováno v: Computers & Chemistry. 14:305-311
This paper shows how various limited-memory quasi-Newton large-scale unconstrained minimization methods can be used to speed up the location of global minima of potential energy surfaces related to the structures of mixed Ar-Xe clusters. Both a simul
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::631fbdb058e92c01581e218ba4f76ba1
https://doi.org/10.1016/0097-8485(90)80037-3
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10
Anab initio potential energy surface and dynamics calculations for vibrational excitation of I2 by He
Autor: David W. Schwenke, Donald G. Truhlar, Franklin B. Brown
Publikováno v: Theoretica Chimica Acta. 68:23-44
We present newab initio calculations of the interaction potential and the elastic and inelastic cross sections for He scattering by I2. The electronic structure calculations of the interaction potential are based on an extensive one-electron basis se
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d43c344db8ca839e15a12bdad4b4a63c
https://doi.org/10.1007/bf00698749
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