Hydrogen Fluoride Elimination Chemical Laser from N,N-Difluoromethylamine
Hydrogen fluoride laser emission has been observed following flash photolysis of mixtures of CH4+N2F4 and CH3I+N2F4. Both N2F4 and NF2 were found to be good sources of fluorine atoms to cause HF laser...
Hydrogen fluoride laser emission has been observed following flash photolysis of mixtures of CH4+N2F4 and CH3I+N2F4. Both N2F4 and NF2 were found to be good sources of fluorine atoms to cause HF laser...
Ising Chain with Competing Interactions in a Staggered Field
Work on the Ising chain with competing interactions is extended to the case where a staggered field is included as well as the usual direct field. A simple transformation enables one to interpret the ...
Work on the Ising chain with competing interactions is extended to the case where a staggered field is included as well as the usual direct field. A simple transformation enables one to interpret the ...
Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules
J. Chem. Phys. 54, 724 (1971); doi:10.1063/1.1674902
Issue Date: 15 January 1971
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An extended basis set of atomic functions expressed as fixed linear combinations of Gaussian functions is presented for hydrogen and the first-row atoms carbon to fluorine. In this set, described as 4–31 G, each inner shell is represented by a single basis function taken as a sum of four Gaussians and each valence orbital is split into inner and outer parts described by three and one Gaussian function, respectively. The expansion coefficients and Gaussian exponents are determined by minimizing the total calculated energy of the atomic ground state. This basis set is then used in single-determinant molecular-orbital studies of a group of small polyatomic molecules. Optimization of valence-shell scaling factors shows that considerable rescaling of atomic functions occurs in molecules, the largest effects being observed for hydrogen and carbon. However, the range of optimum scale factors for each atom is small enough to allow the selection of a standard molecular set. The use of this standard basis gives theoretical equilibrium geometries in reasonable agreement with experiment.
©1971 American Institute of Physics
| History: | Received 17 April 1970 |
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