Interpolated variational transition‐state theory: Practical methods for estimating variational transition‐state properties and tunneling contributions to chemical reaction rates from electronic structure calculations (Q57402501)

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English	Interpolated variational transition‐state theory: Practical methods for estimating variational transition‐state properties and tunneling contributions to chemical reaction rates from electronic structure calculations	article

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scholarly article

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Interpolated variational transition‐state theory: Practical methods for estimating variational transition‐state properties and tunneling contributions to chemical reaction rates from electronic structure calculations (English)

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object named as

Donald G. Truhlar

3

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author name string

Angels Gonzalez‐Lafont

1

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Thanh N. Truong

2

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language of work or name

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publication date

15 December 1991

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Journal of Chemical Physics

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95

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12

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8875-8894

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A test of transition state theory against exact quantum mechanical calculations11This work was supported in part by the United States Atomic Energy Commission, Report Code No. CALT-767P4-74

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POLYRATE: A general computer program for variational transition state theory and semiclassical tunneling calculations of chemical reaction rates

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A new potential energy surface for the CH3+H2↔CH4+H reaction: Calibration and calculations of rate constants and kinetic isotope effects by variational transition state theory and semiclassical tunneling calculations

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Identifiers

10.1063/1.461221

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