Global fit of ab initio potential energy surfaces. II.2: Tetratomic systems A₂B₂ and ABC₂

DOI10.1016/S0010-4655(01)00289-2zbMATH Open1047.81579MaRDI QIDQ5953500FDOQ5953500

Authors: César Tablero, Alfredo Aguado, Miguel Paniagua 

Publication date: 2001

Published in: Computer Physics Communications (Search for Journal in Brave)

Recommendations

• Global fit of ab initio potential energy surfaces. II. 1: Tetraatomic systems \(ABCD\)
• An application of the dynamical Lie algebraic method to potential energy surface of the stable linear asymmetric tetratomic molecules
• Global fit of ab initio potential energy surfaces. I: Triatomic systems
• A general code for fitting global potential energy surfaces via CHIPR method: direct-fit diatomic and tetratomic molecules
• Symmetry-adapted polynomial basis for global potential energy surfaces-applications to \(XY_{4}\) molecules

Mathematics Subject Classification ID

Numerical methods for Hamiltonian systems including symplectic integrators (65P10) Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55) Dynamical systems in other branches of physics (quantum mechanics, general relativity, laser physics) (37N20) Software, source code, etc. for problems pertaining to quantum theory (81-04) Software, source code, etc. for problems pertaining to dynamical systems and ergodic theory (37-04)

Cites Work

• Title not available (Why is that?)
• Global fit of ab initio potential energy surfaces. I: Triatomic systems
• Global fit of ab initio potential energy surfaces. II. 1: Tetraatomic systems \(ABCD\)

Cited In (9)

• POTLIB 2001: A potential energy surface library for chemical systems
• Building symmetric polynomials to fit a potential energy surface: application to an \({\mathrm A_2\mathrm B_2}\) molecule
• Global fit of ab initio potential energy surfaces. II. 1: Tetraatomic systems \(ABCD\)
• A general code for fitting global potential energy surfaces via CHIPR method: direct-fit diatomic and tetratomic molecules
• Global fit of ab initio potential energy surfaces. I: Triatomic systems
• Symmetry-adapted polynomial basis for global potential energy surfaces-applications to \(XY_{4}\) molecules
• A general code for fitting global potential energy surfaces via CHIPR method: triatomic molecules
• M-CHIPR: a Mathematica program for constructing multi-state coupled adiabatic potential energy functions in triatomic molecule using many body partitioning approach
• Extraction of analytical potential function parameters from ab initio potential energy surfaces and analytical forces.

Uses Software

• GFIT4C

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