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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 3845-3851 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A semiempirical valence bond method is used to obtain realistic potential curves for the three lowest 1∑+ curves of NaF, KF, LiCl, NaCl, KCl, Lil, and Nal. They are used together with a model functional form for the diabiatic coupling to compute quantal chemiionization and mutual neutralization cross sections. The accuracy of one-electron estimates of the interaction energies in the crossing regions is explored. The Landau–Zener method is found to be very reliable except for collisions involving iodine, for which modifications are necessary.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 83 (1985), S. 4562-4564 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: For eleven neutral diatomic systems and one positive ion we have numerically evaluated the three terms in the gradient expansion of the molecular kinetic energy T=T0+T2+T4. Hartree–Fock–Roothaan molecular densities were used throughout. For the molecules studied T2/T0 ∼0.1, T4/T2 ∼0.2. The contributions to these integrals from different regions of space were examined. We have also estimated the values of the two terms in the gradient expansion of the mean momentum P=P0+P2 and find P2/P0 ∼0.5. Lastly we make contact with earlier work of Mucci and March. D/N2 is found to correlate grossly with T2, where D is the dissociation energy and N the total number of electrons in the molecule.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 6792-6799 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An equation of state for MgO is calculated for conditions of high pressure and temperature using atomistic simulations within the quasiharmonic approximation with two-body potentials and a simple shell model. It is shown that experimental Hugoniot data can be reproduced accurately; other important properties are also examined including various quantities of geophysical interest. Results for the Helmholtz free energy and internal energy surfaces A(V,T) and U(V,T) are presented in parametrized form.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 84 (1986), S. 3189-3194 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ion–ion coincidence measurements on H2O, HDO, and D2O ionized by Heii light show that the main ion-pair dissociations from low-lying states of H2O2+ lead to OH++H+ and H++H++O. Distinct states of H2O2+ are deduced to be at 36.5±1 and at 42±1 eV above the H2O ground state. Double charge transfer measurements show two sets of singlet states of H2O2+ at 41.4 and 45 eV in agreement with the Auger spectrum. New ab initio calculations predict a vertical appearance energy of 39.2 eV for the H2O2+ ion in its 3B1 ground state, but show a very strong geometry dependence, and give an adiabatic value near 36.3 eV, in agreement with experiment.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    [s.l.] : Nature Publishing Group
    Nature 329 (1987), S. 492-493 
    ISSN: 1476-4687
    Source: Nature Archives 1869 - 2009
    Topics: Biology , Chemistry and Pharmacology , Medicine , Natural Sciences in General , Physics
    Notes: [Auszug] SiR-John Maddox (Nature 327, 551; 1987) has discussed two calculations of the electronic structure of the benzene molecule, one by Schultz and Messmer1, the other by ourselves2. We wish to clarify several important issues. In our spin-coupled valence bond (VB) calculation on benzene2, the first ...
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    [s.l.] : Nature Publishing Group
    Nature 278 (1979), S. 624-625 
    ISSN: 1476-4687
    Source: Nature Archives 1869 - 2009
    Topics: Biology , Chemistry and Pharmacology , Medicine , Natural Sciences in General , Physics
    Notes: [Auszug] By considering ?-doubling of rotational levels of 2? states to be caused by second order perturbations, Van Vleck6 showed that the splitting may be expressed in terms of the parameters (2^ + 4) and q: (\p + q) and q: A^ = -(|p + 4)[l±(2-Y)/X](/ + |) =F(2〈j/A')(/ + 3/2)(/ + |)(/-i) ...
    Type of Medium: Electronic Resource
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  • 7
    ISSN: 1569-8041
    Keywords: autologous peripheral blood progenitor-cell transplantation ; CD34+ cells ; high-dose chemotherapy ; Hodgkin's disease
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Background:The use of autologous peripheral blood progenitorcells (PBPC) expedites hematologic recovery and reduces the costs oftransplantation in comparison with autologous bone marrow; however, itsefficacy in patients with Hodgkin's disease has been questioned. We evaluatedthe results of autologous PBPC transplantation in a population of unselectedand uniformly treated patients with primary refractory or relapsed Hodgkin'sdisease. Patients and methods:Forty consecutive adult patients withprimary refractory (n = 7) or relapsed (n = 33) Hodgkin'sdisease received high-dose BEAM (BCNU, etoposide, ara-C, and melphalan)followed by autologous PBPC infusion. Twenty-four patients (60%)received high-dose BEAM as outpatients. Consolidative radiation therapy wasadministered to 14 patients (35%). Results:Thirty-seven patients (92%) achieved a posttransplant complete response. The 3-year progression-free survival (PFS) was69%, and the 3-year overall survival (OS) was 77%, with a medianfollow-up of surviving patients of 28 months. Severe non-hematologictoxicities included gastrointestinal side effects (diarrhea 17%,mucositis 25%), and interstitial pneumonitis (15%). One patientdied of acute transplant-related complications (mortality rate 2.5%).Strong predictors of poor PFS were chemoresistant versuschemosensitive/untested disease (actuarial PFS 89% versus22%, P = 0.0000) and stage IIB–IV versusI–IIA at relapse/progression (86% versus46%, P = 0.005). All five patients with elevated lactatedehydrogenase at the time of transplantation died of their disease. There wasa trend toward worse PFS for patients receiving a higher number of CD34+ cells(≥11 × 106 per kg). Conclusions:High-dose BEAM chemotherapy with autologous PBPCtransplantation is associated with low mortality and results in satisfactoryPFS for patients with primary refractory or relapsed Hodgkin's disease. Thesubset of patients with progressive disease at the time of transplantationperforms poorly and may benefit from alternative strategies.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 225-233 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The goal of obtaining accurate potential energy surfaces for the study of intermolecular forces is of fundamental importance. In this article, we propose a new method to generate a set of virtual orbitals optimized in such a way to give very compact valence bond (VB) wave functions with the same accuracy of very large VB calculations. These optimized virtual orbitals, completely free from BSSE, are developed in the framework of spin coupled theory. Test calculations on the He ··· LiH system are presented together with a comparison with previous studies. © 1996 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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