Bartlett

As Bartlett [ ] and Pople have both demonstrated [M], there is a close relationship between the MPPT/MBPT and CC methods when the CC equations are solved iteratively starting with such an MPPT/MBPT-like initial guess for these double-excitation amplitudes. 

Simons J 1983 Energetic Principles of Chemical Reactions (Boston, MA Jones and Bartlett)... 

Bartlett R J and Silver D M 1975 Many-body perturbation theory applied to eleetron pair eorrelation energies I. Closed-shell first-row diatomie hydrides J. Chem. Rhys. 62 3258-68... 

Bartlett R J and Purvis G D 1978 Many-body perturbation theory coupled-pair... 

Purvis G D III and Bartlett R J 1982 A full coupled-cluster singles and doubles... 

Professor Bartlett brought the CC method, developed earlier by others, into the mainstream of electronic structure theory. For a nice overview of his work on the CC method see ... 

Bartlett R J 1995 Coupled-cluster theory an overview of recent developments Modem Eiectronic Structure Theory vo 2, ed D R Yarkony (Singapore World Scientific) pp 1047-131... 

Bartlett R J and Purvis G D 1978 Many-body perturbation theory coupled-pair many-electron theory and the importance of quadruple excitations for the correlation problem int. J. Quantum Chem. 14 561-81... 

The ACES II program of Professor Rod Bartlett webpage http //www.gtp.ufl.edu/Aces2/... 

Smalley R E 1985 Supersonic cluster beams an alternative approach to surface science Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules ed R J Bartlett (Boston Reldel)... 

Bartlett P, Ottewill R FI and Pusey P N 1990 Freezing of binary mixtures of colloidal hard spheres J. Chem. Phys. 93 1299-312... 

Following Bartlett s discovery of xenon hexafluoroplatinate(VI), xenon and fluorine were found to combine to give several volatile, essentially covalent fluorides, and at least one fluoride of krypton has been obtained. From the xenon fluorides, compounds containing xenon-oxygen bonds have been made much of the known chemistry of xenon is set out in Figure 12.1. 

Bartlett P A and C K Marlowe 1987. Evaluation of Intrinsic Binding Energy from a Hydrogen-bondi Group in an Enzyme Inhibitor. Science 235 569-571. 

Lauri G and P A Bartlett 1994. CAVEAT - A Program to Facilitate the Design of Organic Molecules Journal of Computer-Aided Molecular Design 8 51-66. 

The amplitude for the so-ealled referenee CSF used in the SCF proeess is taken as unity and the other CSFs amplitudes are determined, relative to this one, by Rayleigh-Sehrodinger perturbation theory using the full N-eleetron Hamiltonian minus the sum of Foek operators H-H as the perturbation. The Slater-Condon rules are used for evaluating matrix elements of (H-H ) among these CSFs. The essential features of the MPPT/MBPT approaeh are deseribed in the following artieles J. A. Pople, R. Krishnan, H. B. Sehlegel, and J. S. Binkley, Int. J. Quantum Chem. 14, 545 (1978) R. J. Bartlett and D. M. Silver, J. Chem. Phys. 3258 (1975) R. Krishnan and J. A. Pople, Int. J. Quantum Chem. 

As a result, the exaet CC equations are quartic equations for the ti , ti gte. amplitudes. Although it is a rather formidable task to evaluate all of the eommutator matrix elements appearing in the above CC equations, it ean be and has been done (the referenees given above to Purvis and Bartlett are espeeially relevant in this eontext). The result is to express eaeh sueh matrix element, via the Slater-Condon rules, in terms of one- and two-eleetron integrals over the spin-orbitals used in determining , ineluding those in itself and the Virtual orbitals not in . 

During my subsequent stay at the Dow Eastern Research Laboratory in Boston, I regularly attended and participated in the weekly Bartlett-Westheimer seminars at Harvard. I must have made some impression,... 

Nonclassical ions, a term first used by John Roberts (an outstanding Caltech chemist and pioneer in the field), were defined by Paul Bartlett of Harvard as containing too few electrons to allow a pair for each bond i.e., they must contain delocalized (T-electrons. This is where the question stood in the early 1960s. The structure of the intermediate 2-norbornyl ion could only be suggested indirectly from rate (kinetic) data and observation of stereochemistry no direct observation or structural study was possible at the time. 

R. J. Bartlett, Modern Electronic Structure Theory Part 2 D. R. Yarkony, Ed., 1047, World Scientific, Singapore (1995). 

Comparison of Ah Initio Quantum Chemistry with Experiment for Small Molecules R. J. Bartlett, Ed., D. Reidel, Dordrecht (1985). 

R. J. Bartlett, H. Sekino, Nonlinear Opticial Materials Theory and Modeling S. P. 

Methylsulfinyl enolates are more recently developed d -reagents. They are readily prepared from carboxylic esters and dimsyl anion. Methanesulfenic acid can be eliminated thermally after the condensation has taken place. An example is found in Bartlett s Brefeldin synthesis (P.A. Bartlett. 1978). 

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