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Volumn 132, Issue 8, 2010, Pages

Gradient-based multiconfiguration Shepard interpolation for generating potential energy surfaces for polyatomic reactions

(2) Tishchenko, Oksana a Truhlar, Donald G a

a University of Minnesota (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CLASSICAL TRAJECTORIES; COUPLING TERMS; DIABATIC; DIAGONAL ELEMENTS; ELECTRONIC STRUCTURE CALCULATIONS; ENERGY RANGES; ENERGY SURFACE; FIRST ORDER; GRADIENT BASED; GRADIENT INFORMATIONS; HAMILTONIAN MATRIX; HYDROGEN ATOM ABSTRACTION; METHYL RADICAL; MULTICONFIGURATION; NEW OPPORTUNITIES; NUCLEAR CONFIGURATION; POLYATOMIC REACTIONS; QUANTUM DYNAMICS; REACTIVE POTENTIALS; SEMI-AUTOMATED; TAYLOR SERIES EXPANSIONS; TEST REACTIONS; VARIATIONAL TRANSITION STATE THEORY;

ELECTRONIC PROPERTIES; ELECTRONIC STATES; ELECTRONIC STRUCTURE; INTERPOLATION; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

SURFACE REACTIONS;

EID: 77749328054 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.3310296 Document Type: Article

Times cited : (18)

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- See supplementary material at E-JCPSA6-132-036006 for supplementary information including new molecular mechanics parameters and Cartesian coordinates of all Shepard points
- See supplementary material at http://dx.doi.org/10.1063/1.3310296 E-JCPSA6-132-036006 for supplementary information including new molecular mechanics parameters and Cartesian coordinates of all Shepard points.

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.