%0 Journal Article
%@holdercode {isadg {BR SPINPE} ibi 8JMKD3MGPCW/3DT298S}
%@nexthigherunit 8JMKD3MGPCW/3ET2RFS
%@resumeid
%@resumeid
%@resumeid
%@resumeid 8JMKD3MGP5W/3C9JJ2S
%3 22763_ftp.pdf
%X In this work, we discuss the representation in different orthogonal coordinates sets of highly symmetric P(4) molecule whose equilibrium configuration is tetrahedral. For this purpose, the H (or diatom-diatom) and Wigner orthogonal representations are used to study the singlet (ground) electronic state of the title molecule, whereas the V (or diatom-satellites) scheme is used in the triplet electronic state analysis. The equilibrium geometries and the respective electronic energies of P(n), n = 1, ... , 4, are determined using the coupled cluster and DFT methodologies. Moreover, the vibrational harmonic modes and the minimum energy path of the P4 dissociation in P(2) dimers are calculated within DFT procedure. From these calculations, the diatom-diatom and Wigner vectors are used to analyze the behavior of vibrational modes, and the possible fragmentation channels (P(4) --> 2P(2), P(3) + P, P(2) + 2P, 4P) are discussed. The presented results are compared, when available, with previous theoretical and experimental ones. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 1719-1733, 2011.
%N 7-8
%T Analysis of vibrational modes of the P4 molecule through hyperspherical variants of the local orthogonal coordinates: the limit of dissociation in dimers
%@electronicmailaddress
%@electronicmailaddress
%@electronicmailaddress
%@electronicmailaddress patricia@plasma.inpe.br
%@secondarytype PRE PI
%K orthogonal local coordinates, orthogonal Hamiltonian, cluster of phosphours, hyperspherical coordinates. POTENTIAL-ENERGY SURFACES, ELECTRON-AFFINITIES, ROTOVIBRATIONAL LEVELS, TETRAATOMIC MOLECULES, RELATIVE MOTION, KINETIC ENERGY, T-D, CLUSTERS, DYNAMICS, ANIONS.
%@archivingpolicy denypublisher denyfinaldraft
%@usergroup administrator
%@usergroup banon
%@usergroup lattes
%@usergroup marciana
%@group
%@group
%@group
%@group LAP-CTE-INPE-MCT-BR
%@e-mailaddress patricia@plasma.inpe.br
%@secondarykey INPE--PRE/
%@secondarymark B3_ASTRONOMIA_/_FÍSICA B3_BIOTECNOLOGIA B2_CIÊNCIAS_BIOLÓGICAS_I B2_CIÊNCIAS_BIOLÓGICAS_II B3_CIÊNCIAS_BIOLÓGICAS_III B1_ENGENHARIAS_II A2_ENGENHARIAS_III C_ENSINO_DE_CIÊNCIAS_E_MATEMATICA B2_FARMÁCIA A2_INTERDISCIPLINAR B3_MATEMÁTICA_/_PROBABILIDADE_E_ESTATÍSTICA B1_MATERIAIS B1_MEDICINA_I B1_MEDICINA_II B3_QUÍMICA
%F lattes: 7805175643211598 4 RagniPrudBiteBarr:2011:LiDiDi
%U http://onlinelibrary.wiley.com/doi/10.1002/qua.22763/abstract
%@issn 0020-7608
%2 dpi.inpe.br/plutao/2011/06.11.03.20.31
%@affiliation Univ Fed Bahia UFBA, Inst Fis, Salvador, BA, Brazil
%@affiliation Univ Fed Bahia UFBA, Inst Fis, Salvador, BA, Brazil
%@affiliation UFRB, Ctr Formacao Prof, Amargosa, BA, Brazil
%@affiliation Instituto Nacional de Pesquisas Espaciais (INPE)
%B International Journal of Quantum Chemistry
%@versiontype finaldraft
%P 1719-1733
%4 dpi.inpe.br/plutao/2011/06.11.03.20
%@documentstage not transferred
%D 2011
%V 111
%@doi 10.1002/qua.22763
%O Informações Adicionais: Article first published online: 24 AUG 2010.
%A Ragni, Mirco,
%A Prudente, Frederico v,
%A Bitencourt, Ana Carla Peixoto,
%A Barreto, Patrícia Regina Pereira,
%@dissemination WEBSCI; PORTALCAPES; COMPENDEX.
%@area FISPLASMA