About: Force field, dipole moment derivatives, and vibronic constants of benzene from a combination of experimental andabinitioquantum chemical information

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About: Force field, dipole moment derivatives, and vibronic constants of benzene from a combination of experimental andabinitioquantum chemical information Goto Sponge NotDistinct Permalink

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article by Péter Pulay et al published April 1981 in Journal of Chemical Physics

Attributes	Values
rdf:type	Item
description	artículu científicu (ast) wetenschappelijk artikel (nl) наукова стаття, опублікована у квітні 1981 (uk) im April 1981 veröffentlichter wissenschaftlicher Artikel (de) article by Péter Pulay et al published April 1981 in Journal of Chemical Physics (en)
publication date	wds:Q59211587-7962648E-37A0-4B80-8490-FBA445F2721A
publication date	1981-04-01 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q59211587-9B8FEC0E-B7D0-4365-B52A-7C98164E2B13
language of work or name	English
cites work	wds:Q59211587-1A757B5A-0848-461C-9277-3F8C7914B129 wds:Q59211587-27E777B0-78E9-46D2-A72A-91BF985DDBC7 wds:Q59211587-408F379C-3E22-4B92-9633-84C2B3F60982 wds:Q59211587-73DCE571-8CBE-41A4-B30E-D2408658966B wds:Q59211587-8158CC1F-E2BD-49CA-BDF6-D90A7317A3FB wds:Q59211587-917A171E-987E-42FE-9051-C21390BE16E8
cites work	Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives Prediction of vibrational spectra by the CNDO/2 force method Photoelectron spectra of benzene and some fluorobenzenes
author name string	wds:Q59211587-769F352E-DA3A-4B7C-A53E-2D5D6D464986 wds:Q59211587-BFF5873E-C9B3-459C-A901-C5599935CE4A wds:Q59211587-EE9D4195-9DD4-4EE6-A807-D5BBB859582A
author name string	James E. Boggs Géza Fogarasi Péter Pulay
rdfs:label	Force field, dipole moment derivatives, and vibronic constants of benzene from a combination of experimental andabinitioquantum chemical information (en) Force field, dipole moment derivatives, and vibronic constants of benzene from a combination of experimental andabinitioquantum chemical information (nl)
skos:prefLabel	Force field, dipole moment derivatives, and vibronic constants of benzene from a combination of experimental andabinitioquantum chemical information (en) Force field, dipole moment derivatives, and vibronic constants of benzene from a combination of experimental andabinitioquantum chemical information (nl)
name	Force field, dipole moment derivatives, and vibronic constants of benzene from a combination of experimental andabinitioquantum chemical information (en) Force field, dipole moment derivatives, and vibronic constants of benzene from a combination of experimental andabinitioquantum chemical information (nl)
title	wds:Q59211587-3A3F367D-21BA-4E29-BB68-7E30241B1804
title	Force field, dipole moment derivatives, and vibronic constants of benzene from a combination of experimental andabinitioquantum chemical information (en)
page(s)	wds:Q59211587-40B68F16-F618-4F56-94B2-59CEAE2F983B
page(s)	3999-4014
instance of	wds:Q59211587-0327886E-A694-415D-BB00-59A9DEE7EF96
instance of	scholarly article
main subject	wds:Q59211587-5A7B9FC1-DB6A-45CE-A068-163277DCD30F wds:Q59211587-D50A2050-A89A-4AC5-82D3-00D96DD1F4FF
main subject	force field wd:Q2270
published in	wds:Q59211587-BADAEB77-76A6-4E68-8116-E18D3F4871FD
published in	Journal of Chemical Physics
issue	wds:Q59211587-A62397CC-BE7A-44C0-ADC2-2F51B7602468
volume	wds:Q59211587-CF18DDD8-1007-4D2F-AB2D-86140CF90B98
issue	7
volume	74
DOI	wds:Q59211587-5CE9A3E4-012E-49B5-8570-E0567FF32B2C
DOI	http://dx.doi.org/10.1063/1.441580
DOI	10.1063/1.441580
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q59211587
is cites work of	The Jahn-Teller effect in the lower electronic states of benzene cation. III. The ground-state vibrations of C6H6+ and C6D6+. On the necessity offbasis functions for bending frequencies The harmonic frequencies of benzene. A case for atomic natural orbital basis sets Structure and fundamental vibrations of phenoxyl radical Optimization of force constants with an Urey-Bradley force field avoiding normal mode crossings Photoinduced charge transfer processes in the surface-enhanced Raman scattering of 2,4,6-trimethylpyridine recorded on silver electrode The intramolecular vibrations of prototypical polythiophenes Performance of the Vienna ab initio simulation package (VASP) in chemical applications Quantum chemical predictions of the vibrational spectra of polyatomic molecules. The uracil molecule and two derivatives Vibronic structure of the emission spectra from single vibronic levels of the S1 manifold in naphthalene: Theoretical simulation TheS0(1Ag)–S1(1B2u) vibronic transition in benzene: Anabinitiostudy Vibrational study of the Fe(phen)2(NCS)2 spin-crossover complex by density-functional calculations Multistate vibronic interactions in the benzene radical cation. I. Electronic structure calculations Vibronic coupling in benzene cation and anion: vibronic coupling and frontier electron density in Jahn-Teller molecules. Intramolecular vibrational redistribution in aromatic molecules. I. Eigenstate resolved CH stretch first overtone spectra of benzene Vibrational analysis of mononitro substituted benzamides, benzaldehydes and toluenes. Part I. Vibrational spectra, normal coordinate analysis and transferability of force constants of nitrobenzamides, nitrobenzaldehydes and nitrotoluenes Higher activation barriers can lift exothermic rate restrictions in electron transfer and enable faster reactions Surface-enhanced Raman scattering of 2,3-dimethylpyrazine adsorbed on silver electrode: selective enhancement explained through the charge transfer mechanism How a resonant charge transfer mechanism determines the relative intensities in the SERS spectra of 4-methylpyridine Vibrational spectra of methylpyridines Abinitiocalculation of harmonic force fields and vibrational spectra for the methyl, silyl, germyl, and stannyl halides Anabinitiostudy of the structure and vibrational spectra of allyl and 1,4‐pentadienyl radicals Vibrational spectra of phenylacetate and phenylglycinate ions Vibrational spectrum of 2-methylpyridine A priori SQM vibrational spectrum of 2,2′-bipyridine The dynamics of the internal phonons tris(quinolin-8-olato) aluminum(III) in crystalline β-phase Vibrational spectrum of 3-methyl and 4-methylpyridine Combined Jahn–Teller and Pseudo-Jahn–Teller Effects in the Benzene Radical Cation
is cites work of	wds:Q60461924-9E958901-EBD0-4546-A725-B8C56D222B7C wds:Q60661315-AD4777AA-908E-495C-9D73-78DA107CA29E wds:Q62263499-F33003DC-817F-4D8E-947C-DC60D8A3AB8F wds:Q79926044-E1044D9F-90FA-458B-9105-680A84FF200D wds:Q51211152-FC58F491-AEA3-412E-837A-3EC7512DDC3C wds:Q61135636-3E6AF9CC-86F5-4EAD-A89B-9B56007FC131 wds:Q60461921-DA9C3A20-D044-48D8-88A9-68A15A024681 wds:Q59211555-50394AA6-27D2-42CA-B8E7-2F0EF6B48BFC wds:Q60461926-40FCF5EE-94CC-4959-9CF8-848FDF045208 wds:Q60461944-1BC585D2-41C2-406A-89F7-41B6D7C7DC0A wds:Q55005689-65C78AEB-7572-4532-B02D-74DEF417A39F wds:Q60461943-53CACE59-F82E-4241-A792-41084DE6FC76 wds:Q44689669-AF841067-3FE6-4CB4-9437-BBC89F19C03D wds:Q43573673-FE50D4FE-72B1-4BDC-848A-D06C0DA65A4C wds:Q60425670-0DD65FC8-D733-41D7-90BF-E76EFAF37516 wds:Q57398232-98B2ABCA-82C2-4185-BA22-EC4D097909E3 wds:Q58739701-46EB4E16-1746-4E9B-819E-9FC36D0439F0 wds:Q58687396-FDF59510-3C55-468C-AD63-4302B96B8CF3

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