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Related Concept Videos

NMR Spectroscopy: Chemical Shift Overview01:15

NMR Spectroscopy: Chemical Shift Overview

The position of the absorption signal of a sample is reported relative to the position of the signal of tetramethylsilane (TMS), which is added as an internal reference while recording spectra. The difference between the absorption frequencies of the sample and TMS (in Hz) is divided by the spectrometer operating frequency (in MHz) to obtain a dimensionless quantity called the chemical shift. It is reported on the δ (delta) scale and expressed in parts per million.
For instance, the proton...
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are slanted or...
¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)01:20

¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)

When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...
Proton (¹H) NMR: Chemical Shift01:07

Proton (¹H) NMR: Chemical Shift

Organic molecules primarily contain carbon and hydrogen atoms. While all the hydrogen isotopes are NMR-active, protium or hydrogen-1 is the most abundant. It has a significant energy separation between its nuclear spin states due to its large gyromagnetic ratio. As per Boltzmann's distribution, an increase in the energy separation implies a greater excess population of nuclei available for excitation, resulting in a strong NMR absorption signal.
Absorption signals of all the protium nuclei in a...
¹H NMR: Pople Notation01:09

¹H NMR: Pople Notation

The Pople nomenclature system classifies spin systems based on the difference between their chemical shifts. Coupled spins are denoted by capital letters with subscripts indicating the number of equivalent nuclei. When the coupled nuclei have well-separated chemical shifts, they are assigned letters that are far apart in the alphabet, such as A and X. When the difference in chemical shifts is small, coupled nuclei are named using adjacent letters of the alphabet (AB, MN, or XY).
A proton...
High-Resolution Mass Spectrometry (HRMS)01:15

High-Resolution Mass Spectrometry (HRMS)

The resolution of a mass spectrometer depends on the efficiency of separating ions with different ion masses. The mass of an atom is approximated to the sum of the masses of protons and neutrons inside, considering the masses of protons and neutrons as equal. However, the masses of the proton (1.6726 × 10−24 g) and neutron (1.6749 × 10−24 g) are not truly equal. There is a minor error in the expression of atomic masses relative to the simplest atom of hydrogen. For example, the mass of helium...

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A 0.002 cm-1-Accurate PES for 14N216O.

Xinchuan Huang1,2, David W Schwenke3

  • 1MS 245-6, Astrophysics Branch, NASA Ames Research Center, Moffett Field, CA 94035, USA.

Molecules (Basel, Switzerland)
|June 12, 2026
PubMed
Summary
This summary is machine-generated.

We refined the potential energy surface (PES) for N2O, achieving high accuracy for rovibrational energy levels crucial for atmospheric spectroscopy. The new D2n PES outperforms existing surfaces, enabling better planetary atmosphere modeling.

Keywords:
IR spectroscopyN2Oastrochemistrycomputational spectroscopyempirical refinementisotopologueline listnitrous oxidepotential energy surface

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Area of Science:

  • Computational Chemistry
  • Spectroscopy
  • Planetary Science

Background:

  • Accurate potential energy surfaces (PES) and rovibrational energy levels are critical for computational infrared (IR) line lists.
  • These line lists are essential for analyzing and modeling (exo)planetary atmospheres.

Purpose of the Study:

  • To refine the potential energy surface (PES) for 14N216O.
  • To achieve high accuracy (0.001-0.002 cm-1) for rovibrational energy levels.
  • To improve computational IR line lists for atmospheric studies.

Main Methods:

  • Refinement of the Comp-I ab initio PES to create the D2n (and D2nB) PES.
  • Comparison of the new PES with experimental data and existing PESs (Ames B1b, UCL TYM, UCL 2025).
  • Analysis of energy-resolved and J-resolved accuracy, residuals, scatter, and IR intensities using the G10K dipole moment surface.

Main Results:

  • The D2n PES achieves 0.001-0.002 cm-1 statistical accuracy for E_vib <= 7000 cm-1 and J_max = 88-100.
  • The D2n PES outperforms Ames B1b, UCL TYM, and UCL 2025 PESs, showing smaller residuals and scatter.
  • High fractions of energy levels (|δ|) below 0.0010 cm-1 and 0.0005 cm-1 were achieved.
  • Stable IR intensities and consistent isotopologue accuracy were observed.

Conclusions:

  • The developed D2n PES provides a significant improvement for high-accuracy rovibrational energy level calculations.
  • This advancement enhances the reliability of computational IR line lists for (exo)planetary atmospheric analysis.
  • Future work can extend this accuracy to higher energies and other molecules.