Erratum: “Accurate potential energy, dipole moment curves, and lifetimes of vibrational states of heteronuclear alkali dimers” [J. Chem. Phys. 140, 184315 (2014)]

The adiabatic three-dimensional potential energy surface and the corresponding dipole moment surface describing the ground electronic state of HN2+ (Χ1Σ+) are calculated at different levels of ab initio theory. The calculations cover the entire bound part of the potential up to its lowest dissociation channel including the isomerization barrier. Energies of all bound vibrational and low-lying ro-vibrational levels are determined in a fully variational procedure using the Suttcliffe-Tennyson Hamiltonian for triatomic molecules. They are in close agreement with the available experimental numbers. From the dipole moment function effective dipoles and transition moments are obtained for all the calculated vibrational and ro-vibrational states. Statistical tools such as the density of states or the nearest-neighbor level spacing distribution (NNSD) are applied to describe and analyse general patterns and characteristics of the energy and dipole results calculated for the massively large number of states of the strongly bound HN2+ ion and its deuterated isotopomer.

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DCl–H2O, HCl–D2O, and DCl–D2O Dimers: Inter- and Intramolecular Vibrational States and Frequency Shifts from Fully Coupled Quantum Calculations on a Full-Dimensional Neural Network Potential Energy Surface

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c04662 ◽

2021 ◽

Author(s):

Peter M. Felker ◽

Yang Liu ◽

Jun Li ◽

Zlatko Bačić

Keyword(s):

Neural Network ◽

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Quantum Calculations ◽

Vibrational States ◽

Frequency Shifts ◽

Fully Coupled

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A note on the transition dipole moment of alkali dimers

The Journal of Chemical Physics ◽

10.1063/1.441963 ◽

1981 ◽

Vol 75 (11) ◽

pp. 5577-5578 ◽

Cited By ~ 17

Author(s):

J. P. Woerdman

Keyword(s):

Dipole Moment ◽

Transition Dipole Moment ◽

Transition Dipole ◽

Alkali Dimers

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A quasi-classical trajectory study of the reagent initial rotation quantum state effect on the reaction He + T2+ → HeT+ + T using an improved ab initio potential energy surface

Canadian Journal of Chemistry ◽

10.1139/v11-149 ◽

2012 ◽

Vol 90 (2) ◽

pp. 230-236 ◽

Cited By ~ 1

Author(s):

Ningjiu Zhao ◽

Yufang Liu

Keyword(s):

Angular Momentum ◽

Potential Energy ◽

Potential Energy Surface ◽

Quantum Number ◽

Relative Velocity ◽

Energy Surface ◽

Rotational Quantum Number ◽

Chem Phys ◽

Classical Trajectory ◽

Positive Direction

In this work, we employed the quasi-classical trajectory (QCT) method to study the vector correlations and the influence of the reagent initial rotational quantum number j for the reaction He + T2+ (v = 0, j = 0–3) → HeT+ + T on a new potential energy surface (PES). The PES was improved by Aquilanti co-workers (Chem. Phys. Lett. 2009. 469: 26–30). The polarization-dependent differential cross sections (PDDCSs) and the distributions of P(θr), P([Formula: see text]r), and P(θr, [Formula: see text]r) are presented in this work. The plots of the PDDCSs provide us with abundant information about the distribution of the product angular momentum polarization. The P(θr) is used to describe the correlation between k (the relative velocity of the reagent) and j′ (the product rotational angular momentum). The distribution of dihedral angle P([Formula: see text]r) shows the k–k′–j′ (k′ refers to the relative velocity of the product) correlation. The PDDCS calculations illustrate that the product of this reaction is mainly backward scatter and it has the strongest polarization in the backward and sideways scattering directions. At the same time, the results of the P([Formula: see text]r) demonstrate that the product HeT+ tends to be oriented along the positive direction of the y axis and it tends to rotate right-handedly in planes parallel to the scattering plane. Moreover, the distribution of the P(θr) manifests that the product angular momentum is aligned along different directions relative to k. The direction of the product alignment may be perpendicular, opposite, or parallel to k. Moreover, our calculations are independent of the initial rotational quantum number.

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Progress in calculating the potential energy surface of H 3 +

Philosophical Transactions of The Royal Society A Mathematical Physical and Engineering Sciences ◽

10.1098/rsta.2012.0101 ◽

2012 ◽

Vol 370 (1978) ◽

pp. 5001-5013 ◽

Cited By ~ 11

Author(s):

Ludwik Adamowicz ◽

Michele Pavanello

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Molecular Geometry ◽

Computational Procedure ◽

Energy Functional ◽

Basis Functions ◽

Vibrational States ◽

Energy Gradient ◽

Explicitly Correlated

The most accurate electronic structure calculations are performed using wave function expansions in terms of basis functions explicitly dependent on the inter-electron distances. In our recent work, we use such basis functions to calculate a highly accurate potential energy surface (PES) for the H ion. The functions are explicitly correlated Gaussians, which include inter-electron distances in the exponent. Key to obtaining the high accuracy in the calculations has been the use of the analytical energy gradient determined with respect to the Gaussian exponential parameters in the minimization of the Rayleigh–Ritz variational energy functional. The effective elimination of linear dependences between the basis functions and the automatic adjustment of the positions of the Gaussian centres to the changing molecular geometry of the system are the keys to the success of the computational procedure. After adiabatic and relativistic corrections are added to the PES and with an effective accounting of the non-adiabatic effects in the calculation of the rotational/vibrational states, the experimental H rovibrational spectrum is reproduced at the 0.1 cm −1 accuracy level up to 16 600 cm −1 above the ground state.

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