Application of interpolated potential energy surfaces to quantum reactive scattering

被引：74

作者：

Collins, MA ^{[1
]}

Zhang, DH

机构：

[1] Australian Natl Univ, Res Sch Chem, Canberra, ACT 0200, Australia

[2] Natl Univ Singapore, Dept Computat Sci, Singapore 119260, Singapore

来源：

JOURNAL OF CHEMICAL PHYSICS | 1999年 / 111卷 / 22期

关键词：

D O I：

10.1063/1.480344

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The accuracy of an interpolation approach to molecular potential energy surfaces for quantum reactive scattering is demonstrated by comparison of the quantum reaction probability for a model surface and its interpolated approximation. Effective convergence of an ab initio surface with the size of the interpolation data set is demonstrated for the reaction BeH+H-2 --> BeH2+H. (C) 1999 American Institute of Physics. [S0021-9606(99)01346-X].

引用

页码：9924 / 9931

页数：8

共 53 条

[1] Learning to interpolate molecular potential energy surfaces with confidence: A Bayesian approach [J].

Bettens, RPA ;

Collins, MA .

JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (03) :816-826

[2] An ab initio quasi-classical direct dynamics investigation of the F+C2H4→C2H3F+H product energy distributions [J].

Bolton, K ;

Schlegel, HB ;

Hase, WL ;

Song, KY .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1999, 1 (06) :999-1011

[3] THEORETICAL-STUDIES OF POLYATOMIC BIMOLECULAR REACTION DYNAMICS [J].

BOWMAN, JM ;

SCHATZ, GC .

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1995, 46 :169-195

[4] Combining ab initio computations, neural networks, and diffusion Monte Carlo: An efficient method to treat weakly bound molecules [J].

Brown, DFR ;

Gibbs, MN ;

Clary, DC .

JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (17) :7597-7604

[5] AB-INITIO CLASSICAL TRAJECTORY STUDY OF H2CO-]H-2+CO DISSOCIATION [J].

CHEN, W ;

HASE, WL ;

SCHLEGEL, HB .

CHEMICAL PHYSICS LETTERS, 1994, 228 (4-5) :436-442

[6]

Cl L., 2023, GAUSSIAN94, V14, DOI [10.3389/fimmu, DOI 10.3389/FIMMU]

[7] BOND-SELECTED REACTION OF HOD WITH H-ATOMS [J].

CLARY, DC .

CHEMICAL PHYSICS LETTERS, 1992, 192 (01) :34-40

[8] 4-ATOM REACTION DYNAMICS [J].

CLARY, DC .

JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (42) :10678-10688

[9] QUANTUM REACTIVE SCATTERING OF 4-ATOM REACTIONS WITH NONLINEAR GEOMETRY - OH+H-2-]H2O+H [J].

CLARY, DC .

JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (10) :7298-7310

[10] QUANTUM SCATTERING CALCULATIONS ON THE OH+H2(V=0,1), OH+D2, AND OD+H-2 REACTIONS [J].

CLARY, DC .

JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (05) :3656-3665

← 1 2 3 4 5 6 →