An experimental study of the valence shell photoelectron spectrum of the NO2 molecule

Baltzer, P.; Karlsson, Leif; Wannberg, B.; Holland, D.M.P.; MacDonald, Michael A.; Hayes, M. A.; Eland, J. H. D.

doi:10.1016/s0301-0104(98)00240-7

Cited by 33 publications

(112 citation statements)

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“…We think that the photoelectron spectrum studies of Brundle et al [1] and of Baltzer et al [2] are important in this field. Both these groups observed eight ionic states below 20 eV, which were assigned to …”

Section: A C H T U N G T R E N N U N G (1a 2 )mentioning

confidence: 91%

“…[1] and to X [2]. Based on the experimental vertical ionization potential (VIP) data, the vertical relative energies (denoted by T v ') of the excited states to the ground state of the ion at the ground-state geometry of the NO 2 molecule can be evaluated.…”

Section: B 2 a C H T U N G T R E N N U N G (3b 2 )mentioning

confidence: 99%

“…Using the experimental VIP data reported by Brundle et al, [1] the T v ' values for the 3 .41, and 7.63 eV, respectively. Using the experimental VIP data reported by Baltzer et al, [2] …”

Section: B 2 a C H T U N G T R E N N U N G (3b 2 )mentioning

confidence: 99%

“…The neutral NO 2 molecule is an open-shell system, and thus the NO 2 + ion has an even number of electrons and the ionic states are singlet and triplet states. Extensive experimental studies on the electronic states and photodissociation of the NO 2 + ion have been reported in the literature.…”

Section: Introductionmentioning

confidence: 99%

“…Extensive experimental studies on the electronic states and photodissociation of the NO 2 + ion have been reported in the literature. [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20] For studying the electronic states of the NO 2 + ion, several experimental groups [1][2][3][4] investigated the photoelectron spectrum of the NO 2 molecule, which has a doublet ground 2 A 1 state with an electronic configuration of …A C H T U N G T R E N N U N G (3b 2 ) 2 …”

Section: Introductionmentioning

confidence: 99%

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A Theoretical Study on the Electronic States and O‐Loss Photodissociation of the NO₂⁺ Ion

Chang

Huang

2009

ChemPhysChem

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CASPT2 (multiconfiguration second-order perturbation theory) calculations were performed at the molecular geometry for 17 low-lying singlet and triplet states of the NO(2)(+) ion. The CASPT2 vertical relative energies (T(v)') were obtained and the characters of these ionic states (primary or shake-up ionization states) were determined. For the eight low-lying states, we performed CASPT2 geometry optimization calculations and obtained the CASPT2 adiabatic relative energies (T(0)). We conclude that the 1(1)A(1), 1(3)B(2), 1(3)A(2), 1(1)A(2), 1(1)B(2), 1(3)A(1), 2(3)B(1), and 3(3)B(2) states of NO(2)(+) correspond to the X(1)Sigma(g)(+), a(3)B(2), b(3)A(2), A(1)A(2), B(1)B(2), c(3)A(1), d(3)B(1), and (3b(2))(-1) (3)B(2) states (the eight ionic states below 20 eV observed in the photoelectron spectra of Brundle et al.1 and Baltzer et al.2), respectively. The 1(1)A(1), 1(3)B(2), 1(3)A(2), 1(1)A(2), 1(1)B(2), 1(3)A(1), and 3(3)B(2) states are primary ionization states, and the CASPT2 T(v)' and T(0) values of these states are close to the corresponding experimental values from refs. [1] and [2]. The 2(3)B(1) state is not a typical primary ionization state, and the CASPT2 T(v)' and T(0) values for 2(3)B(1) are in reasonable agreement with the experimental values for d(3)B(1) from refs. [1] and [2] (the CASPT2 T(0) value for 1(3)B(1) is more than 2.5 eV smaller than the experimental values). Based on our CASPT2 T(0) calculations, we comment on the assignments of the d(3)A(1), C(1)B(1), and D(1)B(2) states below 20 eV observed by Jarvis et al. and on the MRCI T(0) values of Hirst for the 1(3)B(1), 1(1)B(1), and (3)A(1) states. On the basis of the CASPT2 potential energy curve (PEC) and CASSCF singlet/triplet minimum-energy crossing point (MECP) calculations, we reach the following conclusions concerning O-loss photodissociation from the X(1)Sigma(g)(+), a(3)B(2), b(3)A(2), A(1)A(2), and B(1)B(2) states, which are in line with the experimental facts. The adiabatic dissociation process of the X(1)Sigma(g) (+) state to the second limit [NO(+)(X(1)Sigma(+))+O((1)D)] cannot occur due to a high energy barrier (>5.0 eV) along the PEC, and the nonadiabitic process of X(1)Sigma(g)(+) to the first limit [NO(+)(X(1)Sigma(+))+O((3)P)] via the triplet states is unlikely since the MECPs lie very high above X(1)Sigma(g)(+). For the a(3)B(2) and b(3)A(2) states, adiabatic dissociation processes to the first limit may occur. Both the A(1)A(2) and B(1)B(2) states can undergo processes of predissociation to the first limit by a repulsive 2(3)A'' state, since the MECPs lie low above A(1)A(2) and B(1)B(2) and the calculated spin-orbit couplings at the MECPs are not small.

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Section: A C H T U N G T R E N N U N G (1a 2 )mentioning

confidence: 91%

Section: B 2 a C H T U N G T R E N N U N G (3b 2 )mentioning

confidence: 99%

“…Using the experimental VIP data reported by Brundle et al, [1] the T v ' values for the 3 .41, and 7.63 eV, respectively. Using the experimental VIP data reported by Baltzer et al, [2] …”

Section: B 2 a C H T U N G T R E N N U N G (3b 2 )mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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A Theoretical Study on the Electronic States and O‐Loss Photodissociation of the NO₂⁺ Ion

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Huang

2009

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Bohle¹

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Stable Radicals

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Methods in Molecular Biology, Vol. 575: Chemogenomics: Methods and Applications. Edited by Edgar Jacoby.

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An experimental study of the valence shell photoelectron spectrum of the NO2 molecule

Cited by 33 publications

References 30 publications

A Theoretical Study on the Electronic States and O‐Loss Photodissociation of the NO₂⁺ Ion

A Theoretical Study on the Electronic States and O‐Loss Photodissociation of the NO₂⁺ Ion

The Nitrogen Oxides: Persistent Radicals and van der Waals Complex Dimers

Methods in Molecular Biology, Vol. 575: Chemogenomics: Methods and Applications. Edited by Edgar Jacoby.

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An experimental study of the valence shell photoelectron spectrum of the NO2 molecule

Cited by 33 publications

References 30 publications

A Theoretical Study on the Electronic States and O‐Loss Photodissociation of the NO2+ Ion

A Theoretical Study on the Electronic States and O‐Loss Photodissociation of the NO2+ Ion

The Nitrogen Oxides: Persistent Radicals and van der Waals Complex Dimers

Methods in Molecular Biology, Vol. 575: Chemogenomics: Methods and Applications. Edited by Edgar Jacoby.

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A Theoretical Study on the Electronic States and O‐Loss Photodissociation of the NO₂⁺ Ion

A Theoretical Study on the Electronic States and O‐Loss Photodissociation of the NO₂⁺ Ion