Association reactions at low pressure. V. The CH
/HCN system. A final word?
The reaction of the methyl cation with hydrogen cyanide is revisited. We have confidence that we have resolved a long standing apparent contradiction of experimental results. A literature history is p...
The reaction of the methyl cation with hydrogen cyanide is revisited. We have confidence that we have resolved a long standing apparent contradiction of experimental results. A literature history is p...
Electron nuclear dynamics for a zig–zag chain of nitrogen atoms
We study the nitrogen zig–zag chain with two atoms per unit cell within the electron nuclear dynamics (END) formalism. This amounts to an approximate solution of the time-dependent Schrödin...
We study the nitrogen zig–zag chain with two atoms per unit cell within the electron nuclear dynamics (END) formalism. This amounts to an approximate solution of the time-dependent Schrödin...
Artificial boundary inhomogeneity method for quantum scattering solutions in an ![[script L]](http://scitation.aip.org/servlet/GetImg?key=JCPSA6000102000008003262000001%3A0%3A0%3A28&t=a&d=a)
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2 basis
J. Chem. Phys. 102, 3262 (1995); doi:10.1063/1.468637
Issue Date: 22 February 1995
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A novel method for quantum reactive scattering calculations is introduced and tested for simple model problems. It is shown to be efficient and quite accurate. The method is based on a simple modification to the time independent Schrödinger equation, (H−E)
=0. It is obtained by setting (H−E)=B where B is a localized boundary inhomogeneity. A necessary and sufficient number of arbitrary linearly independent wave functions represented by a real 2 basis set over a finite range of scattering coordinate are generated. The subsequent analysis of the wave functions using a point fitting technique or flux amplitude evaluations produces the full S matrix. The real matrix representation of Green's operator and energy independent integrals involved promise an efficient calculational method. Even for multiarrangement reactive scattering, only an 2 basis defined on a single coordinate system is needed. ©1994 American Institute of Physics.
=0. It is obtained by setting (H−E)=B where B is a localized boundary inhomogeneity. A necessary and sufficient number of arbitrary linearly independent wave functions represented by a real | History: | Received 26 October 1994; accepted 15 November 1994 |
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