Prediction of new inorganic molecules with quantum chemical methods

Gagliardi, Laura

doi:10.1007/s00214-005-0031-y

Cited by 33 publications

(31 citation statements)

References 80 publications

(85 reference statements)

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“…N 5 -were unstable in the solid states, which has also been confirmed by experimental evidence [18]. Some investigations have focused on the stabilization of metalnitrogen complexes containing polynitrogen anions [19][20][21], such as MN 5 (M = Li, Na, K, and Rb), Fe(g 5 -N 5 ), Sc(g 7 -N 7 ), g 5 -N 5 --M-g 7 -N 7 3-(M = Ti, Zr, Hf), and M-N 6 (M = Sc 3? , V 5?…”

Section: Introductionmentioning

confidence: 65%

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DFT studies on the structures and stabilities of N5 +-containing salts

Wang

Zhang

et al. 2011

Struct Chem

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Density functional theory (DFT) methods have been applied to study the properties of series of N 5 ? salts. The thermal stabilities of the crystals are evaluated based on the reaction enthalpy (DH) and free energy change (DG) of the salts when they dissociate into neutral products. The energy outputs of salts in explosion indicate that all N 5 ? salts yield large energy except for N 5 SbF 6 and N 5 Sb 2 F 11 . Considering the released energy and thermal stability, (N 5 ) 2 SnF 6 , N 5 PF 6 , N 5 BF 4 , and N 5 SO 3 F may be potential candidates of very energetic explosives.

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Section: Introductionmentioning

confidence: 65%

“…1) were studied using DFT B3LYP approach. Multireference calculations on metal-nitrogen complexes have proved that B3LYP functional can provide satisfactory molecular geometries and energies [19][20][21]. The natural bond orbital (NBO) analyses [32] have also been carried out at this level of theory.…”

Section: Computational Detailsmentioning

confidence: 99%

DFT studies on the structures and stabilities of N5 +-containing salts

Wang

Zhang

et al. 2011

Struct Chem

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“…The CASSCF/CASPT2 method has been demonstrated to provide accurate results for ground and electronically excited states of molecules containing atoms throughout the entire Periodic Table. [1][2][3][4][5][6][7] While in principle it can be applied to every type of electronic problem, there is a practical limitation associated with the size of the active space employed in the CASSCF model ͑see Sec. II͒.…”

Section: Introductionmentioning

confidence: 99%

The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems

Malmqvist

Pierloot

Shahi

et al. 2008

The Journal of Chemical Physics

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490

532

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A multireference second-order perturbation theory using a restricted active space self-consistent field wave function as reference ͑RASPT2/RASSCF͒ is described. This model is particularly effective for cases where a chemical system requires a balanced orbital active space that is too large to be addressed by the complete active space self-consistent field model with or without second-order perturbation theory ͑CASPT2 or CASSCF, respectively͒. Rather than permitting all possible electronic configurations of the electrons in the active space to appear in the reference wave function, certain orbitals are sequestered into two subspaces that permit a maximum number of occupations or holes, respectively, in any given configuration, thereby reducing the total number of possible configurations. Subsequent second-order perturbation theory captures additional dynamical correlation effects. Applications of the theory to the electronic structure of complexes involved in the activation of molecular oxygen by mono-and binuclear copper complexes are presented. In the mononuclear case, RASPT2 and CASPT2 provide very similar results. In the binuclear cases, however, only RASPT2 proves quantitatively useful, owing to the very large size of the necessary active space.

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“…The above described multireference methods and the ANO-RCC basis set were successfully applied in a number of studies on actinide-containing systems. 12,13,[51][52][53][54][55][56][57][58][59][60][61][62][63][64][65][66][67][68][69][70] The electronic spectra have been evaluated from the Einstein coefficient values (being directly related to the spectral intensities) computed at the SO-CASPT2 level. 71 The spectra were evaluated utilizing the relative populations of all computed SO states obtained by the Boltzmann equation.…”

Section: +mentioning

confidence: 99%

Theoretical study of the electronic spectra of neutral and cationic NpO and NpO2

Kovács

Infante

2015

The Journal of Chemical Physics

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The electronic of neutral NpO and NpO2 as well as of their mono- (NpO+, NpO2+) and dications (NpO2+, NpO22+) were studied using multiconfigurational relativistic quantum chemical calculations at the complete active space self-consistent field/CASPT2 level of taking into account The active space included 16 orbitals: all the 7s, 6d, and 5f orbitals of together with selected orbitals of oxygen. The vertical on the geometries have been computed up to ca. 35 000 cm−1. The gas-phase electronic were evaluated on the basis of the computed Einstein coefficients at 298 K and 3000 K. The computed vertical transition show good agreement with previous condensed-phase results on NpO2+ and NpO22+.

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Prediction of new inorganic molecules with quantum chemical methods

Cited by 33 publications

References 80 publications

DFT studies on the structures and stabilities of N5 +-containing salts

DFT studies on the structures and stabilities of N5 +-containing salts

The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems

Theoretical study of the electronic spectra of neutral and cationic NpO and NpO2

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