About: Spectroscopic quality ab initio potential curves for CH, NH, OH and HF. A convergence study

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article by Jan M.L. Martin published August 1998 in Chemical Physics Letters

Attributes	Values
rdf:type	Item
description	wetenschappelijk artikel (nl) наукова стаття, опублікована в серпні 1998 (uk) article scientifique publié en 1998 (fr) im August 1998 veröffentlichter wissenschaftlicher Artikel (de) article by Jan M.L. Martin published August 1998 in Chemical Physics Letters (en)
publication date	wds:Q58738872-8AEAF367-09BB-4378-B386-17E02B9F5281
publication date	1998-08-01 00:00:00Z (xsd:dateTime)
cites work	wds:Q58738872-1FCEED78-E73C-4593-8C9B-E240684A5C7E wds:Q58738872-2AFCB9C2-D9CD-4D9E-9346-615AA8010374 wds:Q58738872-2DBD1702-582B-4DBA-9A4B-3A144F711922 wds:Q58738872-3E585637-1D46-43D4-80CE-A7298AECB34F wds:Q58738872-42A0D67B-E39A-44C6-8B20-347CE2588ABA wds:Q58738872-79439146-DD44-4676-A5BE-AF61B110B707 wds:Q58738872-811F479A-B456-4448-9499-5E09AB1E9F12 wds:Q58738872-8F22C0A9-1589-4BFD-83FA-3810253AB699 wds:Q58738872-B76ABB71-3500-4174-AD63-DC53772EB781 wds:Q58738872-BD7D807B-19D9-4B81-A9F0-695B7FAAF5BC wds:Q58738872-D9072672-D2A7-4F33-B14D-47D1399577B4 wds:Q58738872-DCF41258-A123-4F6B-891A-7F05EE7EDE6F wds:Q58738872-ED84B23A-C3BF-4950-A421-FA7EE73FABA4
cites work	Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen A fifth-order perturbation comparison of electron correlation theories Benchmark ab initio potential curves for the light diatomic hydrides. Unusually large nonadiabatic effects in BeH and BH Benchmark ab initio calculations of the total atomization energies of the first-row hydrides AHn (A = LiF) A purely ab initio spectroscopic quality quartic force field for acetylene Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon A new determinant-based full configuration interaction method Coupled cluster theory for high spin, open shell reference wave functions Basis set convergence for geometry and harmonic frequencies. Are h functions enough? The Effectiveness of Newton's Method for Improving Ab Initio Force Fields with Applications to CO2 and H2CO Ion-molecule reactions of the rare gases with hydrogen. Part 1.—Diatomics-in-molecules potential energy surface for ArH+2 Fourier Transform Emission Spectroscopy of the Δv = 1 Bands of the CD Radical
rdfs:label	Spectroscopic quality ab initio potential curves for CH, NH, OH and HF. A convergence study (en) Spectroscopic quality ab initio potential curves for CH, NH, OH and HF. A convergence study (nl)
skos:prefLabel	Spectroscopic quality ab initio potential curves for CH, NH, OH and HF. A convergence study (en) Spectroscopic quality ab initio potential curves for CH, NH, OH and HF. A convergence study (nl)
name	Spectroscopic quality ab initio potential curves for CH, NH, OH and HF. A convergence study (en) Spectroscopic quality ab initio potential curves for CH, NH, OH and HF. A convergence study (nl)
author	wds:Q58738872-04983A20-6632-4F59-9C96-0F7625597DF6
author	Jan M.L. Martin
title	wds:Q58738872-CC4C092B-D043-48D4-B433-CA2E13CF4B29
title	Spectroscopic quality ab initio potential curves for CH, NH, OH and HF. A convergence study (en)
page(s)	wds:Q58738872-BDEF52C9-8AE6-481D-B964-A0EED9FFB095
page(s)	411-420
instance of	wds:Q58738872-C42DA5AF-971B-4BCB-AEEE-AC2C9E9DA83B
instance of	scholarly article
published in	wds:Q58738872-BEF5EB5E-43AC-44B0-B850-221B305973F2
published in	Chemical Physics Letters
issue	wds:Q58738872-BD0A65D7-3E64-4E8E-B3B0-C98DF2E831EC
volume	wds:Q58738872-1C8C2359-D3AD-4192-9F38-8E2D7C8C0210
issue	4-6
volume	292
DOI	wds:Q58738872-AB9D79C9-B888-4A05-B490-60EA01D3B43E
DOI	http://dx.doi.org/10.1016/S0009-2614(98)00683-6
DOI	10.1016/S0009-2614(98)00683-6
is owl:sameAs of	Spectroscopic quality ab initio potential curves for CH, NH, OH and HF. A convergence study
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q58738872
is cites work of	W3 theory: robust computational thermochemistry in the kJ/mol accuracy range A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine. On equilibrium structures of the water molecule Alkali and alkaline earth metal compounds: core—valence basis sets and importance of subvalence correlation Anharmonic vibrational analysis of water with traditional and explicitly correlated coupled cluster methods The ground-state spectroscopic constants of Be2 revisited Higher-order equation-of-motion coupled-cluster methods for electron attachment. Anharmonic force field and vibrational frequencies of tetrafluoromethane (CF4) and tetrafluorosilane (SiF4) The experimental equilibrium structure of acetylene Accurately solving the electronic Schrodinger equation of atoms and molecules using explicitly correlated (r12-) multireference configuration interaction. VII. The hydrogen fluoride molecule. The electron and nuclear orbitals model: current challenges and future prospects Accurateab initioanharmonic force field and heat of formation for silane Performance of W4 theory for spectroscopic constants and electrical properties of small molecules Surprising performance for vibrational frequencies of the distinguishable clusters with singles and doubles (DCSD) and MP2.5 approximations A fully ab initio potential curve of near-spectroscopic quality for OH− ion: importance of connected quadruple excitations and scalar relativistic effects Communication: convergence of anharmonic infrared intensities of hydrogen fluoride in traditional and explicitly correlated coupled cluster calculations. Analytic first derivatives for general coupled-cluster and configuration interaction models
is cites work of	wds:Q29307538-94E94D61-AE62-44D7-976F-217DA1CF2DC6 wds:Q44760539-D8048613-FBC2-44E9-A289-9A2BD0B8A405 wds:Q28273304-2F8C4BFA-71E0-419B-A96E-F47C2E7DC697 wds:Q40188400-AB9CDE93-0C63-40C5-9E98-3C9E55E066B1 wds:Q51968129-58E02CE5-3817-47B5-9BF4-E7A6FB576189 wds:Q58687321-AB479B06-0433-4FBB-837A-423B2A7BF66F wds:Q58738473-D2528947-EAB9-4057-920D-2BD372EE6E6C wds:Q58738816-46E79B29-B5F5-4069-88E7-731CF6026FCF wds:Q44692740-E871DB2B-B52C-4B38-8C59-05A49CA22CDF wds:Q58738864-ABF51E6B-A67E-49A2-92CA-88DC3921A525 wds:Q58738772-090DFC9C-C4A1-404E-8C7E-00D40F17FE14 wds:Q28295762-A96371AC-4C1C-494D-B9DD-63A76B819EF9 wds:Q57188015-560D71CA-8072-4857-A7D3-AEB4DDF7941C wds:Q51917495-F0DDCE81-79F9-47A4-8D44-4E55426E704E wds:Q36129668-5997BCA0-76E5-4BC3-8887-C6D6B46BE83F wds:Q60425646-A9618AB3-0F2A-4A05-8CF9-004917FD638B wds:Q58738717-D74D955C-0E91-47B6-8A29-CCE80E329EE5 wds:Q62112181-13E64655-5D5E-4FCD-B9DF-75FDA2598B7B

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