Stabilization calculations of resonance energies for chemical reactions

Todd C. Thompson; Donald G. Truhlar

doi:10.1063/1.443218

Stabilization calculations of resonance energies for chemical reactions

Todd C. Thompson
, Donald G. Truhlar

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

27 Scopus citations

Abstract

Resonance energies for chemically reactive systems are computed from square-integrable wave functions, using both SCF and CI trial functions. We consider three mass combinations (H+FH, H+H₂, and H+MuH) and compare to accurate scattering calculations for model potential energy surfaces.

Original language	English (US)
Pages (from-to)	1790-1794
Number of pages	5
Journal	The Journal of chemical physics
Volume	76
Issue number	4
DOIs	https://doi.org/10.1063/1.443218
State	Published - 1982

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10.1063/1.443218

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title = "Stabilization calculations of resonance energies for chemical reactions",

abstract = "Resonance energies for chemically reactive systems are computed from square-integrable wave functions, using both SCF and CI trial functions. We consider three mass combinations (H+FH, H+H2, and H+MuH) and compare to accurate scattering calculations for model potential energy surfaces.",

author = "Thompson, \{Todd C.\} and Truhlar, \{Donald G.\}",

year = "1982",

doi = "10.1063/1.443218",

language = "English (US)",

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pages = "1790--1794",

journal = "The Journal of chemical physics",

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publisher = "American Institute of Physics",

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T1 - Stabilization calculations of resonance energies for chemical reactions

AU - Thompson, Todd C.

AU - Truhlar, Donald G.

PY - 1982

Y1 - 1982

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AB - Resonance energies for chemically reactive systems are computed from square-integrable wave functions, using both SCF and CI trial functions. We consider three mass combinations (H+FH, H+H2, and H+MuH) and compare to accurate scattering calculations for model potential energy surfaces.

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U2 - 10.1063/1.443218

DO - 10.1063/1.443218

M3 - Article

AN - SCOPUS:36749109194

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VL - 76

SP - 1790

EP - 1794

JO - The Journal of chemical physics

JF - The Journal of chemical physics

IS - 4

ER -

Stabilization calculations of resonance energies for chemical reactions

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