The low-lying electronic states of BeP: a reliable and accurate quantum mechanical prediction
Contribuinte(s) |
UNIVERSIDADE DE SÃO PAULO |
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Data(s) |
20/10/2012
20/10/2012
2009
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Resumo |
A very high level of theoretical treatment (complete active space self-consistent field CASSCF/MRCI/aug-cc-pV5Z) was used to characterize the spectroscopic properties of a manifold of quartet and doublet states of the species BeP, as yet experimentally unknown. Potential energy curves for 11 electronic states were obtained, as well as the associated vibrational energy levels, and a whole set of spectroscopic constants. Dipole moment functions and vibrationally averaged dipole moments were also evaluated. Similarities and differences between BeN and BeP were analysed along with the isovalent SiB species. The molecule BeP has a X (4)Sigma(-) ground state, with an equilibrium bond distance of 2.073 angstrom, and a harmonic frequency of 516.2 cm(-1); it is followed closely by the states (2)Pi (R(e) = 2.081 angstrom, omega(e) = 639.6 cm(-1)) and (2)Sigma(-) (R(e) = 2.074 angstrom, omega(e) = 536.5 cm(-1)), at 502 and 1976 cm(-1), respectively. The other quartets investigated, A (4)Pi (R(e) = 1.991 angstrom, omega(e) = 555.3 cm(-1)) and B (4)Sigma(-) (R(e) = 2.758 angstrom, omega(e) = 292.2 cm(-1)) lie at 13 291 and 24 394 cm(-1), respectively. The remaining doublets ((2)Delta, (2)Sigma(+)(2) and (2)Pi(3)) all fall below 28 000 cm(-1). Avoided crossings between the (2)Sigma(+) states and between the (2)Pi states add an extra complexity to this manifold of states. Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq) of Brazil |
Identificador |
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, v.42, n.18, 2009 0953-4075 http://producao.usp.br/handle/BDPI/31154 10.1088/0953-4075/42/18/185102 |
Idioma(s) |
eng |
Publicador |
IOP PUBLISHING LTD |
Relação |
Journal of Physics B-atomic Molecular and Optical Physics |
Direitos |
restrictedAccess Copyright IOP PUBLISHING LTD |
Palavras-Chave | #SPECTROSCOPIC PROPERTIES #THEORETICAL DESCRIPTION #TRANSITION-PROBABILITIES #DIATOMIC MOLECULE #QUARTET STATES #LIFETIMES #ION #SYSTEM #SIP #Optics #Physics, Atomic, Molecular & Chemical |
Tipo |
article original article publishedVersion |