Low-lying Adiabatic Electronic States of NO: a QMC Study
Luigi Giannelli
; Dipartimento di Fisica ”E. Fermi”, Università di Pisa, Largo Bruno Pontecorvo 3, I-56127 Pisa, Italy
Claudio Amovilli
; Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, 56126 Pisa, Italy
APA 6th Edition Giannelli, L. i Amovilli, C. (2013). Low-lying Adiabatic Electronic States of NO: a QMC Study. Croatica Chemica Acta, 86 (4), 477-484. https://doi.org/10.5562/cca2302
MLA 8th Edition Giannelli, Luigi i Claudio Amovilli. "Low-lying Adiabatic Electronic States of NO: a QMC Study." Croatica Chemica Acta, vol. 86, br. 4, 2013, str. 477-484. https://doi.org/10.5562/cca2302. Citirano 04.03.2021.
Chicago 17th Edition Giannelli, Luigi i Claudio Amovilli. "Low-lying Adiabatic Electronic States of NO: a QMC Study." Croatica Chemica Acta 86, br. 4 (2013): 477-484. https://doi.org/10.5562/cca2302
Harvard Giannelli, L., i Amovilli, C. (2013). 'Low-lying Adiabatic Electronic States of NO: a QMC Study', Croatica Chemica Acta, 86(4), str. 477-484. https://doi.org/10.5562/cca2302
Vancouver Giannelli L, Amovilli C. Low-lying Adiabatic Electronic States of NO: a QMC Study. Croatica Chemica Acta [Internet]. 2013 [pristupljeno 04.03.2021.];86(4):477-484. https://doi.org/10.5562/cca2302
IEEE L. Giannelli i C. Amovilli, "Low-lying Adiabatic Electronic States of NO: a QMC Study", Croatica Chemica Acta, vol.86, br. 4, str. 477-484, 2013. [Online]. https://doi.org/10.5562/cca2302
Sažetak Using Diffusion Monte Carlo in the fixed node approximation (FN-DMC) we have computed
the electronic energy curves for some low lying doublet and quartet adiabatic states of NO. By starting
with compact trial wave functions, we obtained accurate results in a wide range of internuclear distances.
We have also been able to compute some spectroscopic properties and to interpret UV and visible absorption
and emission spectra of NO in the gas phase by computing the Franck-Condon factors in the Born-
Oppenheimer approximation. The comparison with available theoretical and experimental data is
good.(doi: 10.5562/cca2302)