Quantum dynamics of chemical reactions by converged algebraic variational calculations

Donald G. Truhlar; David W. Schwenke; Donald J. Kouri

doi:10.1021/j100382a007

Quantum dynamics of chemical reactions by converged algebraic variational calculations

Donald G. Truhlar
, David W. Schwenke
, Donald J. Kouri

Chemistry (Twin Cities)

Research output: Contribution to journal › Review article › peer-review

48 Scopus citations

Abstract

This paper describes recent progress in using algebraic variational methods and ℒ² basis sets for converged quantum mechanical calculations of chemical reaction dynamics of the H + H₂, O + H₂, H + HBr, and F + H₂ reactions and the isotopically substituted reactions D + H₂ and O + HD and some of the reverse reactions. The paper emphasizes calculations based on the generalized Newton variational principle.

Original language	English (US)
Pages (from-to)	7346-7352
Number of pages	7
Journal	Journal of physical chemistry
Volume	94
Issue number	19
DOIs	https://doi.org/10.1021/j100382a007
State	Published - 1990

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@article{7dd80ac5be8b4181810a5ae47d93ac0b,

title = "Quantum dynamics of chemical reactions by converged algebraic variational calculations",

abstract = "This paper describes recent progress in using algebraic variational methods and ℒ2 basis sets for converged quantum mechanical calculations of chemical reaction dynamics of the H + H2, O + H2, H + HBr, and F + H2 reactions and the isotopically substituted reactions D + H2 and O + HD and some of the reverse reactions. The paper emphasizes calculations based on the generalized Newton variational principle.",

author = "Truhlar, \{Donald G.\} and Schwenke, \{David W.\} and Kouri, \{Donald J.\}",

year = "1990",

doi = "10.1021/j100382a007",

language = "English (US)",

volume = "94",

pages = "7346--7352",

journal = "Journal of physical chemistry",

issn = "0022-3654",

publisher = "American Chemical Society",

number = "19",

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TY - JOUR

T1 - Quantum dynamics of chemical reactions by converged algebraic variational calculations

AU - Truhlar, Donald G.

AU - Schwenke, David W.

AU - Kouri, Donald J.

PY - 1990

Y1 - 1990

N2 - This paper describes recent progress in using algebraic variational methods and ℒ2 basis sets for converged quantum mechanical calculations of chemical reaction dynamics of the H + H2, O + H2, H + HBr, and F + H2 reactions and the isotopically substituted reactions D + H2 and O + HD and some of the reverse reactions. The paper emphasizes calculations based on the generalized Newton variational principle.

AB - This paper describes recent progress in using algebraic variational methods and ℒ2 basis sets for converged quantum mechanical calculations of chemical reaction dynamics of the H + H2, O + H2, H + HBr, and F + H2 reactions and the isotopically substituted reactions D + H2 and O + HD and some of the reverse reactions. The paper emphasizes calculations based on the generalized Newton variational principle.

UR - https://www.scopus.com/pages/publications/33751553311

UR - https://www.scopus.com/pages/publications/33751553311#tab=citedBy

U2 - 10.1021/j100382a007

DO - 10.1021/j100382a007

M3 - Review article

AN - SCOPUS:33751553311

SN - 0022-3654

VL - 94

SP - 7346

EP - 7352

JO - Journal of physical chemistry

JF - Journal of physical chemistry

IS - 19

ER -

Quantum dynamics of chemical reactions by converged algebraic variational calculations

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