Diode Laser Spectrum of the ν1 Fundamental Band of PNO

Liu, Yuyan; Hamilton, Peter A.; Davies, Paul B.

doi:10.1006/jmsp.2001.8487

Cited by 3 publications

(5 citation statements)

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“…[5][6][7] Perturbation theory studies of PNO and its isomers to determine the relative stabilities of triatomic linear molecules have been performed. 10 Little is known about the chemical properties of the isomers of PNO. 9 Subsequently, the diode laser spectrum of the 1 band of PNO was obtained.…”

mentioning

confidence: 99%

Structures and heats of formation of the neutral and ionic PNO, NOP, and NPO systems from electronic structure calculations

Grant

Dixon

Kemeny

et al. 2008

The Journal of Chemical Physics

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High level ab initio electronic structure calculations using the coupled cluster CCSD(T) method with augmented correlation-consistent basis sets extrapolated to the complete basis set limit have been performed on the PNO, NOP, and NPO isomers and their corresponding anions and cations. Geometries for all species were optimized up through the aug-cc-pV(Q+d)Z level and vibrational frequencies were calculated with the aug-cc-pV(T+d)Z basis set. The most stable of the three isomers is NPO and it is predicted to have a heat of formation of 23.3 kcal/mol. PNO is predicted to be only 1.7 kcal/mol higher in energy. The calculated adiabatic ionization potential of NPO is 12.07 eV and the calculated adiabatic electron affinity is 2.34 eV. The calculated adiabatic ionization potential of PNO is 10.27 eV and the calculated adiabatic electron affinity is only 0.24 eV. NOP is predicted to be much higher in energy by 29.9 kcal/mol. The calculated rotational constants for PNO and NPO should allow for these species to be spectroscopically distinguished. The adiabatic bond dissociation energies for the P[Single Bond]N, P[Single Bond]O, and N[Single Bond]O bonds in NPO and PNO are the same within approximately 10 kcal/mol and fall in the range of 72-83 kcal/mol.

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mentioning

confidence: 99%

Structures and heats of formation of the neutral and ionic PNO, NOP, and NPO systems from electronic structure calculations

Grant

Dixon

Kemeny

et al. 2008

The Journal of Chemical Physics

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“…5(a), the rotation lines of the v 1 band have an expected spacing of ∼0.40 cm −1 , which is consistent with the experimental results. 19 The intensity of the bending fundamental band v 2 is in the same order of magnitude as v 1 , among which the Q branch of v 2 is stronger than that of the v 1 band, while the P and R branches are weaker, as shown in Fig. 5.…”

Section: Resultsmentioning

confidence: 83%

“…20 bThe fundamental band in the diode laser spectrum. 19 cThe band origin in the infrared laser absorption spectrum. 15 …”

Section: Resultsmentioning

confidence: 99%

“…17,18 The accurate band origin of v 1 was determined to be 860.301228 (31) cm À1 from the diode laser spectrum. 19 A very recent experiment determined the first band origin of the bending vibration mode (v 2 ) to be 461.4 cm À1 , 20 while the origins of the 2v 1 overtone and the v 1 + 2v 2 summation bands were 1721.7 and 1789.8 cm À1 , respectively. Because of the obvious multiple relationships between the three vibration modes (2v 1 E 4v 2 E v 3 ), there is a great possibility of Fermi resonance occurring in the PNO spectrum.…”

Section: Introductionmentioning

confidence: 99%

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High-temperature spectra of the PNO molecule based on robust first-principles methods

Chen,

Qin,

Liu

2024

Phys. Chem. Chem. Phys.

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“… a The highest intensity of each molecule is normalized to 100 with the remaining modes scaled accordingly. b Reference . c Reference . d Reference . e Reference . f Reference . …”

Section: Resultsmentioning

confidence: 99%

Structures, Bonding, and Energetics of Potential Triatomic Circumstellar Molecules Containing Group 15 and 16 Elements

2015

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The recent discovery of PN in the oxygen-rich shell of the supergiant star VY Canis Majoris points to the formation of several triatomic molecules involving oxygen, nitrogen, and phosphorus; these are also intriguing targets for main-group synthetic inorganic chemistry. In this research, high-level ab initio electronic structure computations were conducted on the potential circumstellar molecule OPN and several of its heavier group 15 and 16 congeners (SPN, SePN, TePN, OPP, OPAs, and OPSb). For each congener, four isomers were examined. Optimized geometries were obtained with coupled cluster theory [CCSD(T)] using large Dunning basis sets [aug-cc-pVQZ, aug-cc-pV(Q+d)Z, and aug-cc-pVQZ-PP], and relative energies were determined at the complete basis set limit of CCSDT(Q) from focal point analyses. The linear phosphorus-centered molecules were consistently the lowest in energy of the group 15 congeners by at least 6 kcal mol(-1), resulting from double-triple and single-double bond resonances within the molecule. The linear nitrogen-centered molecules were consistently the lowest in energy of the group 16 congeners by at least 5 kcal mol(-1), due to the electronegative central nitrogen atom encouraging electron delocalization throughout the molecule. For OPN, OPP, and SPN, anharmonic vibrational frequencies and vibrationally corrected rotational constants are predicted; good agreement with available experimental data is observed.

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Diode Laser Spectrum of the ν1 Fundamental Band of PNO

Cited by 3 publications

References 7 publications

Structures and heats of formation of the neutral and ionic PNO, NOP, and NPO systems from electronic structure calculations

Structures and heats of formation of the neutral and ionic PNO, NOP, and NPO systems from electronic structure calculations

High-temperature spectra of the PNO molecule based on robust first-principles methods

Structures, Bonding, and Energetics of Potential Triatomic Circumstellar Molecules Containing Group 15 and 16 Elements

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