Chemistry Scholarly Works: Recent submissions
Now showing items 561-580 of 629
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Quantum scattering via the S‐matrix version of the Kohn variational principle
(Elsevier, 1988-11-17)The S‐matrix version of the Kohn variational principle is used to obtain a very effective method for quantum scattering calculations. The approach is especially useful for the nonlocal (i.e., exchange) interactions that ... -
Quantum dynamics of molecular multiphoton excitation in intense laser and static electric fields: Floquet theory, quasienergy spectra, and application to the HF molecule
(Elsevier, 1982-01-01)The multiphoton excitationdynamics of vibration‐rotation states in diatomic molecules in intense laser and static electric fields is investigated. The Floquet matrix method is used to calculate the quasienergy and multiphoton ... -
Nonadiabatic approach for resonant molecular multiphoton absorption processes in intense infrared laser fields
(Elsevier, 1983-07-14)A nonperturbative approach for efficient and accurate treatment of the molecular multiphoton absorption (MPA) quantum dynamics in intense infrared (IR) laser fields is presented. The approach is based on the adiabatic ... -
Laser assisted charge transfer reactions in slow ion–atom collisions: Coupled dressed quasimolecular‐states approach
(AIP Publishing, 1984-03-01)Semiclassical coupled dressed quasimolecular states (DQMS) approaches are presented for the nonperturbative treatment of charge transferreactions at low collision velocities and high laser intensities. The DQMS are first ... -
Floquet–Liouville supermatrix approach. II. Intensity‐dependent generalized nonlinear optical susceptibilities
(AIP Publishing, 1987-08-15)We present a practical n o n p e r t u r b a t i v e method for e x a c t treatment of i n t e n s i t y‐d e p e n d e n t generalized nonlinear optical susceptibilities χ(ω) in intense polychromatic fields, valid for ... -
Floquet theory and complex quasivibrational energy formalism for intense field molecular photodissociation
(AIP Publishing, 1981-01-01)A practical and nonperturbative method is presented for studying molecular photodissociation processes in the presence of (weak or intense) electromagnetic fields, using only square‐integrable (L 2) functions. By means of ... -
Fine structure transitions of C+ in collisions with H2
(AIP Publishing, 1975-01-01)Close‐coupling calculations are described of the cross sections for the fine‐structure excitation of C+ in collisions with molecular hydrogen for energies up to 0.2 eV. A table is presented of the cooling rate coefficients ... -
Effective potential study of the rotational excitation of HD by collision with H2
(AIP Publishing, 1975-09-01)The effective potential formalism of Rabitz is extended to a general potential expressed in terms of relative or body‐fixed coordinates and applied to the study of the H2–HD rotationally inelastic collisions. The H2 and ... -
Complex quasivibrational energy formalism for intense‐field multiphoton and above‐threshold dissociation: Complex‐scaling Fourier‐grid Hamiltonian method
(AIP Publishing, 1991-07-09)We present a new complex‐scaling Fourier‐grid Hamiltonian (CSFGH) method for accurate and efficient determination of laser‐induced (multichannel) molecular resonance states without the use of basis set expansions. The ... -
Approximations for the rotational excitation of molecules by atoms
(AIP Publishing, 1975-01-01)The applicability of the effective close‐coupling approximation of Rabitz and the centrifugal decoupling approximation of McGuire and Kouri is examined for a system which models the rotational excitation of molecular ... -
Ab initio study of the X 2Π and A 2Σ+ states of OH. I. Potential curves and properties
(AIP Publishing, 1974-08-22)Accurate ab initio CI potential curves and molecular properties are presented for the X 2Π and A 2Σ+ states of OH. Results with known experimental values in parentheses are Re (X 2Π) = 1.841(1.834) bohr, Re (A 2Σ+) = ... -
A shock model for infrared line emission from H2 molecules
(American Astronomical Society, 1977-10-01)A shock model is considered for the H2 infrared line emission detected in the Orion Nebula by Gautier et al. (1976). The equations are solved which describe stationary gas flow and excitation of H2 in the radiative cooling ... -
H2 in expanding circumstellar shells
(American Astronomical Society, 1976-09-01)Hydrogen molecules are formed in the thin dense shell of interstellar gas swept up by the expanding interstellar bubble around an early-type star with a strong stellar wind. The formation of molecules on grains is not in ... -
Collisionally induced hyperfine-structure transitions of OH
(American Astronomical Society, 1976-06-01)The theory of excitation of the internal structures of OH by electron or heavy-particle impact is formulated within the quantum-mechanical close-coupling approximation, incorporating spin-orbit and hyperfine interactions. ... -
Carbon monoxide in collapsing interstellar clouds
(American Astronomical Society, 1975-07-01)Calculations are made for the energy loss rates, brightness temperatures, and line profiles of carbon monoxide in collapsing interstellar clouds. The most recent data for the H2-CO collision rates have been used in the ... -
Angular distributions in the elastic scattering and rotational excitation of molecular hydrogen by atomic hydrogen
(American Astronomical Society, 1975-08-01)The effective close-coupling method of Rabitz is tested and used to calculate the angular distributions of the elastic and inelastic scattering of molecular hydrogen in collision with atomic hydrogen when rotational ... -
Integrated immunoisolation and protein analysis of circulating exosomes using microfluidic technology
(RSC Publsihing, 2014-08-06)Developing blood-based tests is appealing for non-invasive disease diagnosis, especially when biopsy is difficult, costly, and sometimes not even an option. Tumor-derived exosomes have attracted increasing interest in ... -
A modular phosphate tether-mediated divergent strategy to complex polyols
(Beilstein-Institut, 2014-10-07)An efficient and divergent synthesis of polyol subunits utilizing a phosphate tether-mediated, one-pot, sequential RCM/CM/reduction process is reported. A modular, 3-component coupling strategy has been developed, in which, ... -
A potassium crown ether complex with dichloroaurate(I)
(International Union of Crystallography, 2003-01-17)The title compound, (1,4,7,10,13,16-hexaoxacyclooctane)potassium dichloroaurate(I), [K(C12H24O6)][AuCl2], consists of potassium ion encapsulated by the 18-membered crown ether 1,4,7,10,13,16-hexaoxacyclooctane and ... -
Photorelease of phosphates: Mild methods for protecting phosphate derivatives
(Beilstein J Org Chem, 2014-08-29)We have developed a new photoremovable protecting group for caging phosphates in the near UV. Diethyl 2-(4-hydroxy-1-naphthyl)-2-oxoethyl phosphate (14a) quantitatively releases diethyl phosphate upon irradiation in aq ...