About: Accurate ab initio double many-body expansion potential energy surface for ground-state H2S by extrapolation to the complete basis set limit

Facets (new session)
Description
Metadata
Settings
- owl:sameAs
- Inference Rule:

About: Accurate ab initio double many-body expansion potential energy surface for ground-state H2S by extrapolation to the complete basis set limit Goto Sponge Distinct Permalink

An Entity of Type : wikibase:Item, within Data Space : wikidata.demo.openlinksw.com associated with source document(s)

scientific article published on 01 April 2009

Attributes	Values
rdf:type	Item
description	wetenschappelijk artikel (nl) article scientifique publié en 2009 (fr) наукова стаття, опублікована у квітні 2009 (uk) im April 2009 veröffentlichter wissenschaftlicher Artikel (de) artículu científicu espublizáu n'abril de 2009 (ast) scientific article published on 01 April 2009 (en)
publication date	wds:Q57966404-43891355-2799-4918-87E3-002B7E2BCC3F
publication date	2009-04-01 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q57966404-CF85D73B-1317-4850-8D15-0D8A27B6CB3C
language of work or name	English
cites work	wds:Q57966404-0054F5E6-6743-43E7-BD18-197E936108D2 wds:Q57966404-12C4FCDF-6868-458E-A4C7-C4E3BEF86074 wds:Q57966404-2191D353-DA9B-4002-977C-9A68DCA0FE71 wds:Q57966404-33F16787-73CB-44AA-B534-4B16298C6CC0 wds:Q57966404-396F662C-953F-4CFE-B58F-2DDAFEFAC5CD wds:Q57966404-46C3F9BE-3448-4F37-AF13-D416A240DD73 wds:Q57966404-637D0E13-21BF-4A6A-8B11-EDD7D1E98098 wds:Q57966404-7D6D7063-DF81-40CB-8EF3-4511B8CE6736 wds:Q57966404-87573E82-B470-4162-9B38-27A8223B1CD9 wds:Q57966404-8799A389-E2BD-4BFF-96E7-DC5F82AC4E5A wds:Q57966404-9569FB66-3DF2-45F8-9609-4429C618C632 wds:Q57966404-A3431168-ED48-45F8-8E0D-C7CE7F569A98 wds:Q57966404-B91F5F70-D1CF-4EB9-954C-BA47B6C666BA wds:Q57966404-C3C88609-042C-41CD-8F8C-A43758A5A218 wds:Q57966404-CD75A247-9814-4ACD-81BE-1A1E8E14B945 wds:Q57966404-DF508446-8B7C-47AC-9B3C-A59B0602D01F wds:Q57966404-E2EF4932-5050-49E2-9543-AD29ABA1FB23 wds:Q57966404-E8C13C8C-1D45-4AD6-B6A0-F03B5AAFF5F0 wds:Q57966404-E983C4AA-A6E6-440E-9AB7-5A82F0D4B320 wds:Q57966404-EBEF08E2-7E78-4742-A52F-3A7030820410 wds:Q57966404-F70339EF-73A1-4B74-A551-61CF93FBFA0C wds:Q57966404-F9C2495B-C412-4971-880D-7536AD94A491
cites work	Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen An efficient internally contracted multiconfiguration–reference configuration interaction method Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267] Basis set convergence in second-row compounds. The importance of core polarization functions Extrapolation to the complete-basis-set limit and the implications of avoided crossings: The X Σ1g+, B Δ1g, and B′ Σ1g+ states of C2 An efficient second-order MC SCF method for long configuration expansions Extrapolating to the one-electron basis-set limit in electronic structure calculations. Accurateab initio-based molecular potentials: from extrapolation methods to global modelling Accurate DMBE Potential Energy Surface For the N(2D) + H2(1Σ g + ) Reaction Using an Improved Switching Function Formalism Single-Valued DMBE Potential Energy Surface for HSO: A Distributedn-Body Polynomial Approach Quantum mechanical and quasi-classical trajectory reaction probabilities and cross sections for the S(1D) + H2,D2,HD insertion reactions Basis-set extrapolation of the correlation energy Accurate ab initio potentials at low cost via correlation scaling and extrapolation: Application to CO(AΠ1) Potential model for diatomic molecules including the united-atom limit and its use in a multiproperty fit for argon Møller-Plesset perturbation energies and distances for HeC20extrapolated to the complete basis set limit An ab initio study of the interaction between He and C36 with extrapolation to the one electron basis set limit Extrapolating potential energy surfaces by scaling electron correlation at a single geometry The Potential Energy Surface of Hydrogen Sulfide Accurate global ab initio potentials at low-cost by correlation scaling and extrapolation to the one-electron basis set limit Ab initio rovibrational spectroscopy of hydrogen sulfide Extrapolating to the one-electron basis set limit in polarizability calculations. A comparison of single-reference coupled-cluster and multi-reference configuration interaction methods for representative cuts of the potential energy surface
author name string	wds:Q57966404-938DC6B7-9E3E-444F-A17E-FE981A24BABF wds:Q57966404-AED637C6-4D3B-43BA-B58C-7DEDC839F82A
author name string	A. J. C. Varandas Y. Z. Song
rdfs:label	Accurate ab initio double many-body expansion potential energy surface for ground-state H2S by extrapolation to the complete basis set limit (en) Accurate ab initio double many-body expansion potential energy surface for ground-state H2S by extrapolation to the complete basis set limit (nl)
skos:prefLabel	Accurate ab initio double many-body expansion potential energy surface for ground-state H2S by extrapolation to the complete basis set limit (en) Accurate ab initio double many-body expansion potential energy surface for ground-state H2S by extrapolation to the complete basis set limit (nl)
name	Accurate ab initio double many-body expansion potential energy surface for ground-state H2S by extrapolation to the complete basis set limit (en) Accurate ab initio double many-body expansion potential energy surface for ground-state H2S by extrapolation to the complete basis set limit (nl)
author	wds:Q57966404-2A96D5DB-10C8-4680-A583-B8500EF62868 wds:Q57966404-644C1F85-2392-47FC-827E-E371C00FEA41
author	Yuzhi Song António Varandas
title	wds:Q57966404-3F1822B1-93E2-4901-A04A-F51FBE390BA8
title	Accurate ab initio double many-body expansion potential energy surface for ground-state H2S by extrapolation to the complete basis set limit (en)
page(s)	wds:Q57966404-6D48DB15-802E-4A67-8999-B011ACF82C35
page(s)	134317
instance of	wds:Q57966404-6015155E-C77D-4406-A289-2C9627268535
instance of	scholarly article
main subject	wds:Q57966404-B3282C1B-E597-4943-BBD6-AA43D27A4A2A
main subject	potential energy
PubMed ID	wds:Q57966404-D42D7EFB-02A4-40BB-9AD7-72ABE3D91E36
PubMed ID	http://rdf.ncbi.nlm.nih.gov/pubchem/reference/19355742
PubMed ID	19355742
published in	wds:Q57966404-7BCA3B91-D355-43BB-B7CA-3094D318437C
published in	Journal of Chemical Physics
issue	wds:Q57966404-23BCA4A4-AFCF-4AD1-8040-A65387180106
volume	wds:Q57966404-55A92B8C-CE13-4B9D-B726-3C409FFDF449
issue	13
volume	130
DOI	wds:Q57966404-4727DB6D-A5A7-4886-9536-B1AE62A86240
DOI	http://dx.doi.org/10.1063/1.3103268
DOI	10.1063/1.3103268
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q57966404
is cites work of	Anatomy of the S(1D) + H2 reaction: the dynamics on two new potential energy surfaces from quantum dynamics calculations. Quasiclassical dynamics for the H + HS abstraction and exchange reactions on the 3A" and the 3A' states. On the role of dynamical barriers in barrierless reactions at low energies: S(1D) + H2 Accurate ab initio-based double many-body expansion adiabatic potential energy surface for the 22 A′ state of NH2 by extrapolation to the complete basis set limit A new potential energy surface for the H2S system and dynamics study on the S((1)D) + H2(X(1)Σg(+)) reaction Accurate double many-body expansion potential energy surface by extrapolation to the complete basis set limit and dynamics calculations for ground state of NH2. Globally accurate potential energy surface for the ground-state HCS(X2A') and its use in reaction dynamics.
is cites work of	wds:Q46026742-8F6C8925-A636-4875-AC76-1C4BDCB28669 wds:Q57966363-BE68FE50-93E4-4D55-82AF-898B6E4CC7F0 wds:Q57966376-D65096ED-8BB9-45A2-B269-D563DB951D21

Faceted Search & Find service v1.16.117 as of May 05 2024

Alternative Linked Data Documents: ODE Content Formats:

RDF

ODATA

Microdata

About

OpenLink Virtuoso version 07.20.3239 as of May 5 2024, on Linux (x86_64-centos_6-linux-gnu), Single-Server Edition (378 GB total memory, 188 GB memory in use)
Data on this page belongs to its respective rights holders.
Virtuoso Faceted Browser Copyright © 2009-2024 OpenLink Software