About: Excited state structures and vibronic spectra of H2CO+, HDCO+, and D2CO+ using molecular gradient and Hessian techniques

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About: Excited state structures and vibronic spectra of H2CO+, HDCO+, and D2CO+ using molecular gradient and Hessian techniques Goto Sponge NotDistinct Permalink

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rdf:type	Item
description	wetenschappelijk artikel (nl) наукова стаття, опублікована в жовтні 1991 (uk) im Oktober 1991 veröffentlichter wissenschaftlicher Artikel (de)
publication date	wds:Q60495207-51A60AFA-B07F-4FEE-A579-3754BBBB5066
publication date	1991-10-15 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q60495207-B411C692-2F51-4912-BA19-A0C1D6AC9EA0
language of work or name	English
cites work	wds:Q60495207-0C1D6328-A982-480B-B6DA-20A091350BB8 wds:Q60495207-4AF63879-4BB7-4286-8E4C-B560B2D1B1F1 wds:Q60495207-516DD798-6F57-44A5-B555-B43E4F892066 wds:Q60495207-7DD92A75-3DC9-4E41-A227-378F392FF149 wds:Q60495207-9B1B1581-3431-459B-AA72-04D7B60187E4 wds:Q60495207-D5ABBE07-B1E7-4765-964B-47800BCF2B84 wds:Q60495207-DC437DD8-9B38-4C4B-95F5-D71DCDB6AD81
cites work	Molecular Hessians for large‐scale MCSCF wave functions Ground-state potential energy surface of diazene Systematic determination of MCSCF equilibrium and transition structures and reaction paths MC SCF optimization using the direct, restricted step, second-order norm-extended optimization method A direct, restricted-step, second-order MC SCF program for large scale ab initio calculations Vibronic emission from short-lived core-hole states: Theory and applications for the water molecule Analytical calculation of MCSCF dipole‐moment derivatives
author name string	wds:Q60495207-0F338E32-CB2A-43CA-A442-D0067EAA08FF wds:Q60495207-C232177E-715D-4F4E-AAB1-46C314D7DF13 wds:Q60495207-E6BDDFCA-2335-43B0-ABA1-1A75D73A7C36 wds:Q60495207-F0EFB5AC-BDC9-4CB1-ABE0-7659AC2F15CF
author name string	Hans Ågren Poul Jo/rgensen Amary Cesar Hans Jo/rgen Aa. Jensen
rdfs:label	Excited state structures and vibronic spectra of H2CO+, HDCO+, and D2CO+ using molecular gradient and Hessian techniques (en) Excited state structures and vibronic spectra of H2CO+, HDCO+, and D2CO+ using molecular gradient and Hessian techniques (nl)
skos:prefLabel	Excited state structures and vibronic spectra of H2CO+, HDCO+, and D2CO+ using molecular gradient and Hessian techniques (en) Excited state structures and vibronic spectra of H2CO+, HDCO+, and D2CO+ using molecular gradient and Hessian techniques (nl)
name	Excited state structures and vibronic spectra of H2CO+, HDCO+, and D2CO+ using molecular gradient and Hessian techniques (en) Excited state structures and vibronic spectra of H2CO+, HDCO+, and D2CO+ using molecular gradient and Hessian techniques (nl)
author	wds:Q60495207-87B0EA4A-6B61-4D3A-9E72-EC63EA160D17
author	Trygve Ulf Helgaker
title	wds:Q60495207-B767DEA6-8648-44C4-8221-84AD5DE5FCAD
title	Excited state structures and vibronic spectra of H2CO+, HDCO+, and D2CO+ using molecular gradient and Hessian techniques (en)
page(s)	wds:Q60495207-1E217CF5-8E90-4656-83D9-6BDCCFB7FF61
page(s)	5906-5917
instance of	wds:Q60495207-AEBAFDA6-250D-4BFD-A92B-EFD88B81F78D
instance of	scholarly article
published in	wds:Q60495207-54BB61D9-CE19-4E6B-A5DF-F3BB5A5D56B2
published in	Journal of Chemical Physics
issue	wds:Q60495207-5CA673D8-0555-4E4C-89E6-3A26C19D31C2
volume	wds:Q60495207-8887DED4-3F0F-49FE-8E0A-BFB8A6F332E9
issue	8
volume	95
number of pages	wds:Q60495207-9A11C7E0-D170-49A3-B268-6390F4FFD029
number of pages	12 (xsd:decimal)
DOI	wds:Q60495207-C3A6B135-D115-4C8E-B11E-065FE2AC58AC
DOI	http://dx.doi.org/10.1063/1.461612
DOI	10.1063/1.461612
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q60495207

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