The ν6 parallel band of cyclopropane at 3100 cm−1

The ν₆ fundamental of cyclopropane has been recorded on a 4.5-m vacuum spectrometer. Deconvolution of the spectrum has revealed considerably more detail than found in previous investigations. New information of a qualitative nature has been learned about the highly perturbed upper state and improved values of the band center and the upper-state rotational constant have been obtained. A lower-state combination-difference analysis using J values up to J = 23 has resulted in values of B″ and D″_J which are in excellent agreement with recent investigations. The following values of molecular constants, in wavenumber units (cm^?1), have been determined: B″ = 0.67023, D″_J = 0.93 × 10^?6, ν₀ = 3101.529, and B′ ? B″ = ?0.0019. The present data have been used with data from recent Raman and infrared spectra of C₃H₆ in a combined least-squares fit to the ground-state constants.     

Tensor products of closed operators on Banach spaces

Let A and B be closed operators on Banach spaces X and Y. Assume that A and B have nonempty resolvent sets and that the spectra of A and B are unbounded. Let α be a uniform cross norm on X ? Y. Using the Gelfand theory and resolvent algebra techniques, a spectral mapping theorem is proven for a certain class of rational functions of A and B. The class of admissable rational functions (including polynomials) depends on the spectra of A and B. The theory is applied to the cases A ? I + I ? B and A ? B where A and B are the generators of bounded holomorphic semigroups.     

Hamiltonians defined as quadratic forms

We present a complete mathematical theory of two-body quantum mechanics for a class of potentials which is larger than the usualL ²-classes and which includes potentials with singularities as bad asr ^–2+. The basic idea is to defineH _o +V as a sum of quadratic forms rather than as an operator sum.Based on a thesis submitted to Princeton University in partial fulfillment of the degree of Doctor of Philosophy.     

m-Functions and inverse spectral analysis for finite and semi-infinite Jacobi matrices

We study inverse spectral analysis for finite and semi-infinite Jacobi matricesH. Our results include a new proof of the central result of the inverse theory (that the spectral measure determinesH). We prove an extension of the theorem of Hochstadt (who proved the result in casen = N) thatn eigenvalues of anN × N Jacobi matrixH can replace the firstn matrix elements in determiningH uniquely. We completely solve the inverse problem for (δ _n , (H-z)^-1 δ _n ) in the caseN < ∞. This material is based upon work supported by the National Science Foundation under Grant Nos. DMS-9623121 and DMS-9401491.     

CHARMM: A program for macromolecular energy,minimization, and dynamics calculations

CHARMM (Chemistry at HARvard Macromolecular Mechanics) is a highly flexible computer program which uses empirical energy functions to model macromolecular systems. The program can read or model build structures, energy minimize them by first- or second-derivative techniques, perform a normal mode or molecular dynamics simulation, and analyze the structural, equilibrium, and dynamic properties determined in these calculations. The operations that CHARMM can perform are described, and some implementation details are given. A set of parameters for the empirical energy function and a sample run are included.     

Mizellenbildung und Koazervation in Mischungen von Alkyltrimethylammoniumbromiden mit Di-und Trihydroxy-Cholaten

Ohne Zusammenfassung