登录注册
Quick Links : Mindat手册The Rock H. Currier Digital LibraryMindat Newsletter [Free Download]
主页关于 MindatMindat手册Mindat的历史版权Who We Are联系我们于 Mindat.org刊登广告
捐赠给 MindatCorporate Sponsorship赞助板页已赞助的板页在 Mindat刊登 广告的广告商于 Mindat.org刊登广告
Learning CenterWhat is a mineral?The most common minerals on earthInformation for EducatorsMindat ArticlesThe ElementsThe Rock H. Currier Digital LibraryGeologic Time
搜索矿物的性质搜索矿物的化学Mineral Visual ExplorerAdvanced Locality Search随意显示任何一 种矿物Random Locality使用minID搜索邻近产地Search Articles搜索词汇表更多搜索选项
搜索:
矿物名称:
地区产地名称:
关键字:
 
Mindat手册添加新照片Rate Photos产区编辑报告Coordinate Completion Report添加词汇表项目
Mining Companies统计会员列表Mineral MuseumsClubs & Organizations矿物展及活动The Mindat目录表设备设置The Mineral QuizTime Machine
照片搜索Photo GalleriesSearch by ColorPhoto Colour Explorer今天最新的照片昨天最新的照片用户照片相集过去每日精选照片相集Photography

Day, Paul N., Truhlar, Donald G. (1991) Benchmark calculations of thermal reaction rates. II. Direct calculation of the flux autocorrelation function for a canonical ensemble. The Journal of Chemical Physics, 94 (3). 2045-2056 doi:10.1063/1.459926

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleBenchmark calculations of thermal reaction rates. II. Direct calculation of the flux autocorrelation function for a canonical ensemble
JournalThe Journal of Chemical Physics
AuthorsDay, Paul N.Author
Truhlar, Donald G.Author
Year1991 (February)Volume94
Issue3
PublisherAIP Publishing
DOIdoi:10.1063/1.459926Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID2189129Long-form Identifiermindat:1:5:2189129:8
GUID0
Full ReferenceDay, Paul N., Truhlar, Donald G. (1991) Benchmark calculations of thermal reaction rates. II. Direct calculation of the flux autocorrelation function for a canonical ensemble. The Journal of Chemical Physics, 94 (3). 2045-2056 doi:10.1063/1.459926
Plain TextDay, Paul N., Truhlar, Donald G. (1991) Benchmark calculations of thermal reaction rates. II. Direct calculation of the flux autocorrelation function for a canonical ensemble. The Journal of Chemical Physics, 94 (3). 2045-2056 doi:10.1063/1.459926
In(1991, February) The Journal of Chemical Physics Vol. 94 (3) AIP Publishing

See Also

These are possibly similar items as determined by title/reference text matching only.

Chatfield, David C., Truhlar, Donald G., Schwenke, David W. (1991) Benchmark calculations of thermal reaction rates. I. Quantal scattering theory. The Journal of Chemical Physics, 94 (3). 2040-2044 doi:10.1063/1.459925
Day, Paul N., Truhlar, Donald G. (1991) Calculation of thermal rate coefficients from the quantum flux autocorrelation function: Converged results and variational quantum transition state theory for O+HD↔OD+H and O+HD↔OH+D. The Journal of Chemical Physics, 95 (7). 5097-5112 doi:10.1063/1.461677
Thompson, Ward H., Miller, William H. (1997) On the “direct” calculation of thermal rate constants. II. The flux-flux autocorrelation function with absorbing potentials, with application to the O+HCl→OH+Cl reaction. The Journal of Chemical Physics, 106 (1). 142-150 doi:10.1063/1.474109
Day, Paul N., Truhlar, Donald G. (1991) The calculation of highly excited bound‐state energy levels for a triatomic molecule by using three‐arrangement basis sets and contracted basis functions. The Journal of Chemical Physics, 95 (9). 6615-6621 doi:10.1063/1.461531
Isaacson, Alan D., Truhlar, Donald G. (1982) Polyatomic canonical variational theory for chemical reaction rates. Separable‐mode formalism with application to OH+H2→H2O+H. The Journal of Chemical Physics, 76 (3) 1380-1391 doi:10.1063/1.443130
Natanson, Gregory A., Garrett, Bruce C., Truong, Thanh N., Joseph, Tomi, Truhlar, Donald G. (1991) The definition of reaction coordinates for reaction‐path dynamics. The Journal of Chemical Physics, 94 (12). 7875-7892 doi:10.1063/1.460123
Isaacson, Alan D., Sund, Mark T., Rai, Sachchida N., Truhlar, Donald G. (1985) Improved canonical and microcanonical variational transition state theory calculations for a polyatomic reaction: OH+H2→H2O+H. The Journal of Chemical Physics, 82 (3) 1338-1340 doi:10.1063/1.448963
Thompson, Ward H., Miller, William H. (1997) Erratum: “On the ‘direct’ calculation of thermal rate constants. II. The flux-flux autocorrelation function with absorbing potentials, with application to the O+HCl→OH+Cl reaction” [J. Chem. Phys. 106, 142 (1997)]. The Journal of Chemical Physics, 107 (6). 2164-2165 doi:10.1063/1.474568
Gonzalez‐Lafont, Angels, Truong, Thanh N., Truhlar, Donald G. (1991) Interpolated variational transition‐state theory: Practical methods for estimating variational transition‐state properties and tunneling contributions to chemical reaction rates from electronic structure calculations. The Journal of Chemical Physics, 95 (12). 8875-8894 doi:10.1063/1.461221
Runge, Keith, Cory, Marshall G., Bartlett, Rodney J. (2001) The calculation of thermal rate constants for gas phase reactions: A semiclassical flux–flux autocorrelation function (SCFFAF) approach. The Journal of Chemical Physics, 114 (12). 5141-5148 doi:10.1063/1.1344890
Truong, Thanh N., Truhlar, Donald G. (1990) Ab initio transition state theory calculations of the reaction rate for OH+CH4→H2O+CH3. The Journal of Chemical Physics, 93 (3). 1761-1769 doi:10.1063/1.459103
 
and/or  
版权所有© mindat.org1993年至2026年，除了规定的地方。 Mindat.org全赖于全球数千个以上成员和支持者们的参与。
To cite: Ralph, J., Von Bargen, D., Martynov, P., Zhang, J., Que, X., Prabhu, A., Morrison, S. M., Li, W., Chen, W., & Ma, X. (2025). Mindat.org: The open access mineralogy database to accelerate data-intensive geoscience research. American Mineralogist, 110(6), 833–844. doi:10.2138/am-2024-9486.
隐私政策 - 条款和条款细则 - 联络我们 - Report a bug/vulnerability Current server date and time: 2026.6.8 14:19:12
Go to top of page