tarazkar_2015

M. Tarazkar, D. A. Romanov and R. J. Levis, “Theoretical study of second-order hyperpolarizability for nitrogen radical cation”, J. Phys. B: At. Mol. Opt. Phys. 48, 094019 (2015)

Source record · Catalogue · Review register

DOI: 10.1088/0953-4075/48/9/094019

Source kind: theory

Recorded technique: DFT (PBE0, mPW1PW91) and MCSCF (DALTON) static and dynamic gamma of the N2+ radical cation at the neutral (2.07432 a0) and relaxed (2.11098 a0) geometries, x-aug-cc-pVXZ basis sets.

Materials in structured entries: N2

Dataset quantities: hyperpolarizability

Contents: 1 dataset; 0 formulas.

Curation notes

Pdf page 1 is the publisher’s cover; the article is pdf pages 2-11 (094019, 10 pp). The subject is N2+ (not a curated species): its gamma is negative (static about -11.5 x 10^3 a.u. at the neutral geometry, MCSCF; Table 2, pdf page 6) and its n2 negative below resonance (Fig. 1), which the authors suggest ‘may contribute to filamentation’. N2+ values are not extracted (notes only).

THE ONE CURATED VALUE: ‘The static second-order hyperpolarizability calculated for the ion, -11.5 x 10^3, is one order of magnitude larger than that calculated for the neutral molecule, 1.17 x 10^3 a.u. using the same level of theory (MCSCF/t-aug-cc-pV5Z)’ (pdf pages 8-9): dataset static_N2 (gamma_zzzz, the component of Table 2, presumably; the text does not say which component). Convention T (their ‘second-order hyperpolarizability gamma^(2)’ with the same expansion as tarazkar_2014). 1 a.u. = 6.235378e-65 C^4 m^4 J^-3.

RELATIONS: Eq. (9), the DFWM from ESHG, dc Kerr and static (tarazkar_2014b Eq. 19); Eq. (10), ‘n2 (cm^2/W) = 8.28 x 10^-23 gamma_DFWM (a.u.)’ (citing Refs. 62, 63), with no density or temperature stated. With n2 = N gamma / (8 eps0^2 c n0^2) (the relation, 8.91e-23 cm^2/W per a.u. at 1 atm and 0 C) the factor corresponds to N = 2.50e25 m^-3, i.e. 1 atm at about 294 K (computed here; an inference, TC-255).

Recorded bibliographic identity status: VALIDATED. This concerns identification of the source; it does not establish the scientific correctness of its contents.

Datasets

tarazkar_2015/static_N2

{
  "id": "static_N2",
  "material": "N2",
  "table": "text",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "scale": 1000,
  "abscissa_unit": "nm",
  "use": "check",
  "parameters": {
    "process": "static",
    "convention": "T",
    "part": "electronic"
  }
}

1 inline points in the source record.

pdf pages 8-9: the neutral N2 static gamma, ‘1.17 x 10^3 a.u.’, MCSCF/t-aug-cc-pV5Z at the experimental bond length; component not stated (Table 2 of the ion is gamma_zzzz). A benchmark aside; far below the CC values (e.g. hattig_1998: 903-915).

Formulas

No formulas are recorded.

Corrections

No dataset errata are recorded in this source record.

Formula corrections, where recorded, appear with their formulas above. Curation notes may also discuss corrections or unresolved interpretation. Consult the review register for the checks and decisions.