Microwave spectrum of P14N and P15N: Spectroscopic constants and molecular structure

Cazzoli, G.; Cludi, L.; Puzzarini, Cristina

doi:10.1016/j.molstruc.2005.07.010

Cited by 34 publications

(36 citation statements)

References 22 publications

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“…Of course, additional diffuse functions in our work might also play a role. More recently, Puzzarini and coworkers, using the cc‐pV( X + d ) basis sets, obtained similar CBS E CC . It is evident from the results in Table that the correlation energy represents only a small part of the total energy (∼0.1%).…”

Section: Resultsmentioning

confidence: 69%

“…As the first step, we tried to reproduce the experimental equilibrium bond length r e of PN that was reported by Herzberg et al ( r e = 1.4869 å) or, later, by Puzzarini and coworkers ( r e = 1.490866(2) å). We also analyzed the effect of the basis set on that structural parameter.…”

Section: Resultsmentioning

confidence: 99%

“…Note that PN and N 2 constitute an isoelectronic pair; thus, several theoretical studies have been devoted to the structure and spectroscopic properties of PN and their comparison with N 2 . The monoconfigurational nature of the ground state of PN was verified theoretically .…”

Section: Introductionmentioning

confidence: 92%

“…Feller and coworkers extrapolated the CCSD(T)/aug‐cc‐pV( X + d )Z energies toward CBS using an exponential formula or simple two‐parameter fit, acquiring close agreement with the experiment for interatomic distance and vibrational frequency. Puzzarini and coworkers proposed the likely most accurate molecular structure and spectroscopic constants of PN, determined according to the microwave spectroscopy …”

Section: Introductionmentioning

confidence: 99%

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Phosphorus mononitride: A difficult case for theory

Kupka

Leszczyńska

Ejsmont

et al. 2019

Int J of Quantum Chemistry

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Phosphorus nitride (PN) is the simplest molecule formed solely by phosphorus and nitrogen. It represents an interesting model for materials, where phosphorus is directly attached to nitrogen. Nevertheless, both theoretical and experimental studies often provide an incomplete picture on the structural, electronic, and spectral properties of PN. Theoretical predictions often suffer from insufficient level of theory, incomplete basis set, or from neglecting several effects, for example, zero‐point vibrational correction (ZPVC). Therefore, we performed an extensive benchmark study on structural, electronic, and spectral properties of PN at the Hartree‐Fock, density functional theory (DFT), or even the coupled‐cluster levels. We paid special attention to the basis set effect. We tested three variants of Dunning's aug‐cc‐pVXZ basis sets with the size from double‐ζ to sextuple‐ζ, as well as Jensen's aug‐pc‐n, aug‐pcJ‐n, and aug‐pcSseg‐n basis sets, where n = 1‐4. Obtained energetics, PN distance, dipole moment, vibrational frequencies, and nuclear magnetic resonance (NMR) parameters were extrapolated to the complete basis set limit (CBS) using three‐ or two‐parameter formulas. The 31P NMR shieldings estimated with the aug‐cc‐pVXZ and aug‐cc‐pV(X + d)Z basis sets strongly depend on the basis set size providing scattered convergence patterns toward CBS. The Hartree‐Fock self‐consistent field (HF‐SCF) NMR parameters evinced similar behavior as the coupled‐cluster data. The only smooth convergence was achieved using the aug‐cc‐pCVXZ basis sets that include core‐valence effects. The KT3 functional underestimated the phosphorus CBS shieldings by about 12 ppm compared to coupled cluster with singles and doubles (CCSD) (T). Nevertheless, KT3 unambiguously surpasses the HF‐SCF and CCSD levels that provide 31P shieldings that are lower by about 150 ppm and 24 ppm compared to CCSD(T). The convergence of nitrogen shieldings was regular for all basis set hierarchies and all theoretical methods. Relativistic and vibrational effects on selected properties were also discussed.

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Section: Resultsmentioning

confidence: 69%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 92%

Section: Introductionmentioning

confidence: 99%

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Phosphorus mononitride: A difficult case for theory

Kupka

Leszczyńska

Ejsmont

et al. 2019

Int J of Quantum Chemistry

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“…Several reports have been published on ethyl cyanide (Fortman et al 2010) and one on vinyl cyanide (Fortman et al 2011 (Margulès et al 2003), and HCO + (Tinti et al 2007). Other short-lived molecules include DNC , C 3 H and 13 C isotopologues of C n H with n = 3, 5 − 7 (Caris et al 2009;McCarthy & Thaddeus 2005), HOCN, HONC, and HSCN (Brünken et al 2009a;Mladenović et al 2009;Brünken et al 2009b) as well as SiN and PN (Bizzocchi et al 2006;Cazzoli et al 2006b). …”

Section: Weed Speciesmentioning

confidence: 99%

Division Xii/Commission 14/Working Group on Molecular Data

Federman¹,

Bernath²,

Müller³

2011

Proc. IAU

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The current report covers the period from the second half of 2003 to the first half of 2011, bringing the Working Group's efforts up to date, and is divided into three main sections covering rotational, vibrational, and electronic spectroscopy. Rather than being exhaustive, space limitations only allow us to highlight a representative sample of work on molecular spectra. Related research on collisions, reactions on grain surfaces, and astrochemistry appear in the report by another Working Group. These also recount recent conferences and workshops on molecular astrophysics.

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Core-valence correlation consistent basis sets for second-row atoms (Al–Ar) revisited

Yockel

Wilson

2007

Theor Chem Account

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Microwave spectrum of P14N and P15N: Spectroscopic constants and molecular structure

Cited by 34 publications

References 22 publications

Phosphorus mononitride: A difficult case for theory

Phosphorus mononitride: A difficult case for theory

Division Xii/Commission 14/Working Group on Molecular Data

Core-valence correlation consistent basis sets for second-row atoms (Al–Ar) revisited

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