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A theoretical study of the 1B1(O 1s -> pi*) and 1A1(O 1s -> 3s) excited states of formaldehyde (Articolo in rivista)

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A theoretical study of the 1B1(O 1s -> pi*) and 1A1(O 1s -> 3s) excited states of formaldehyde (Articolo in rivista) (literal)

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A B Trofimov/1, E VGromov/1, HK¨oppel/2, J Schirmer/2, K C Prince/3,4, R Richter/3, M de Simone/5, M Coreno/4,6 (2003)
A theoretical study of the 1B1(O 1s -> pi*) and 1A1(O 1s -> 3s) excited states of formaldehyde
in Journal of physics. B, Atomic molecular and optical physics (Print); IOP Publishing Ltd. (Institute of Physics Publishing Ltd), "Bristol ; London" (Regno Unito)
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A B Trofimov/1, E VGromov/1, HK¨oppel/2, J Schirmer/2, K C Prince/3,4, R Richter/3, M de Simone/5, M Coreno/4,6 (literal)

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1 Laboratory of Quantum Chemistry, Computer Center, Irkutsk State University, 664003 Irkutsk, Russian Federation 2 Theoretische Chemie, Physikalisch-Chemisches Institut, Universit¨at Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany 3 Sincrotrone Trieste, Strada Statale 14, km 163.5, Area Science Park, I-34012 Basovizza, Trieste, Italy 4 INFM-TASC, Area Science Park, I-34012 Trieste, Italy 5 Universit`a di Roma III ed Unit`a INFM, Via della Vasca Navale 84, I-00146 Rome, Italy (literal)

Titolo

A theoretical study of the 1B1(O 1s -> pi*) and 1A1(O 1s -> 3s) excited states of formaldehyde (literal)

Abstract

The O 1s excited states of formaldehyde have been investigated theoretically using the restricted open-shell Hartree-Fock method for electronic structure calculations and a linear vibronic coupling model for studying excited state nuclear dynamics. The results are compared with vibrationally resolved experimental data, published previously. In its 1B1(O 1s -> pi*) state the molecule is found to be unstable with respect to the out-of-plane bending mode v4(b1). The latter is a manifestation of vibronic coupling between the 1B1(O 1s -> pi*) state and the next excited state, 1A1(O 1s -> 3s). The dynamical calculations taking into account this interaction are in good agreement with experiment, whereas a simple Poisson intensity distribution reproduces only the main features of the spectral envelope of the 1B1(O 1s -> pi*) resonance. For the 1A1(O 1s -> 3s) state, the Poisson distribution gives poor agreement with experiment, whereas the vibronic coupling model yields a more satisfactory description. (literal)

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