An ab initio study of the CO–N2 complex

Fišer, Jiřı́; Polák, R.

doi:10.1016/s0009-2614(02)00868-0

Cited by 19 publications

(14 citation statements)

References 30 publications

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“…The most important theoretical studies on the complex are the most recent. Fišer and Polák [11] investigated 11 structures of the complex using the coupled-cluster singles and doubles including connected triple corrections [CCSD(T)] and Møller-Plesset perturbation theory up to fourth order (MP4) methods and Dunning's correlation consistent augmented polarized valence aug-cc-pVXZ (X= D, T, Q) bases extended with a set of 3s3p2d 1f 1g midbond functions. These results were further complemented with some new data [12].…”

Section: Introductionmentioning

confidence: 99%

Ab initio study of the CO–N₂ complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum

Cybulski

Henriksen

Dawes

et al. 2018

Phys. Chem. Chem. Phys.

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A new, highly accurate ab initio ground-state intermolecular potential-energy surface (IPES) for the CO-N2 complex is presented. Thousands of interaction energies calculated with the CCSD(T) method and Dunning's aug-cc-pVQZ basis set extended with midbond functions were fitted to an analytical function. The global minimum of the potential is characterized by an almost T-shaped structure and has an energy of -118.2 cm-1. The symmetry-adapted Lanczos algorithm was used to compute rovibrational energies (up to J = 20) on the new IPES. The RMSE with respect to experiment was found to be on the order of 0.038 cm-1 which confirms the very high accuracy of the potential. This level of agreement is among the best reported in the literature for weakly bound systems and considerably improves on those of previously published potentials.

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Section: Introductionmentioning

confidence: 99%

Ab initio study of the CO–N₂ complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum

Cybulski

Henriksen

Dawes

et al. 2018

Phys. Chem. Chem. Phys.

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“…To compare the method and basis set dependencies of d, g and k, one should first notes that the existence of bond functions results in a fast convergence toward complete basis set limit (CBS). Previous studies on systems of the same size 4,24,25 show that the PES obtained by aTZ+b is nearly converged to the CBS limit of utilized method. Thus this basis set would be a reasonable reference for analysis of the basis set errors in the strength and shape of anisotropy.…”

Section: Resultsmentioning

confidence: 89%

Quantifying the anisotropy of intermolecular potential energy surfaces: a critical assessment of available N2–N2 potentials

Karimi‐Jafari¹,

Ashouri²

2011

Phys. Chem. Chem. Phys.

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Based on definition of angular central moments, a quantitative measure is proposed for comparative assessment of the anisotropy of different intermolecular potential energy surfaces at different intermolecular distances. Angular spreadness, skewness and peakedness are three features of anisotropy that are used here to describe the distribution of values of interaction energy around its isotropic component. In agreement with qualitative interpretations, the proposed measure exhibits a sharp change in the R-dependent pattern of anisotropy at an intermediate distance where the repulsive forces on the average overcome the attractive ones. The R-dependence of anisotropy of available N(2)-N(2) potentials is examined in comparison with bare ab initio data and considerable discrepancies are found at distances shorter than the onset of repulsion. It is shown that the full experimentally derived potentials with simplified functional forms do not reproduce the correct anisotropy of interaction energy.

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“…The critical points, TSI, TSII, barriers, global minimum can magnify the detail of PES, so we collected these points in Table 4. The geometries and energies of the stationary points on the series of SeDNN PES for the CO‐N 2 complex compared with those obtained from references, 6–8 that is, MLR, 6 MP4, 8 and CCSD(T) 7 PESs as displayed in Table 4. The 4D entries {R, θ 1 , θ 2 , E(cm −1 )} with Φ = 0, TSI, TSII, barrierI, and barrierII are listed.…”

Section: Resultsmentioning

confidence: 99%

“…CCSD(T)‐F12 is an improved efficient CCSD(T) version, widely used in various chemical researches 1–6 . In the past decades, there have been many researches on CO‐N 2 complex by ab initio methods 6–8 . In 2002, Fišer and Polák calculated the interaction energies on the selected structures of CO‐N 2 by means of CCSD(T) and MP4 methods with different basis sets 7 .…”

Section: Introductionmentioning

confidence: 99%

“…In the past decades, there have been many researches on CO‐N 2 complex by ab initio methods 6–8 . In 2002, Fišer and Polák calculated the interaction energies on the selected structures of CO‐N 2 by means of CCSD(T) and MP4 methods with different basis sets 7 . The analytical four‐dimensional representation of the intermolecular potential for the CO‐N 2 dimer was provided by Karimi‐Jafari and Maghari with the MP4 method.…”

Section: Introductionmentioning

confidence: 99%

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Efficient prediction for high precision CO‐N₂ potential energy surface by stacking ensemble DNN

Wang

et al. 2021

J Comput Chem

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High‐dimensional potential energy surface (PES) for van der Waals systems with spectroscopic accuracy, is of great importance for quantum dynamics and an extremely challenge job. CO‐N2 is a typical van der Waals system and its high‐precision PES may help elucidate weak interaction mechanisms. Taking CO‐N2 potential energies calculated by CCSD(T)‐F12b/aug‐cc‐pVQZ as the benchmark, we establish an accurate, robust, and efficient machine learning model by using only four molecular structure descriptors based on 7966 benchmark potential energies. The highest accuracy is obtained by a stacking ensemble DNN (SeDNN). Its evaluation parameters MAE, RMSE, and R2 reach 0.096, 0.163, 0.9999 cm−1, respectively, and the spectroscopic accuracy for vibration spectrum is achieved with predicted PES, which shows SeDNN superior goodness‐of‐fit and prediction performance. An elaborated PES with the reported global minimum has been predicted with the model, which perfectly reproduces CCSD(T) potential energies and the analytical MLR PES [PCCP, 2018, 20, 2036]. The critical points (global minimum, TSI, TSII, and their barriers), potential curve, and entire PES profile are remarkably consistent with CCSD(T) calculations. To further improve the usability of constructing PESs in practice, the size of the training set (energy points) for the model is reduced to 50%, 30%, and 20% of the database, respectively. The results show that even training with the smallest training set (1593 points), the PES only differs 2.555 cm−1 with the analytic MLR PES. Therefore, the proposed SeDNN is promisingly an alternative efficient tool to construct subtle PES for van der Waals systems.

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An ab initio study of the CO–N2 complex

Cited by 19 publications

References 30 publications

Ab initio study of the CO–N₂ complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum

Ab initio study of the CO–N₂ complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum

Quantifying the anisotropy of intermolecular potential energy surfaces: a critical assessment of available N2–N2 potentials

Efficient prediction for high precision CO‐N₂ potential energy surface by stacking ensemble DNN

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An ab initio study of the CO–N2 complex

Cited by 19 publications

References 30 publications

Ab initio study of the CO–N2 complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum

Ab initio study of the CO–N2 complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum

Quantifying the anisotropy of intermolecular potential energy surfaces: a critical assessment of available N2–N2 potentials

Efficient prediction for high precision CO‐N2 potential energy surface by stacking ensemble DNN

Contact Info

Product

Resources

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Ab initio study of the CO–N₂ complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum

Ab initio study of the CO–N₂ complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum

Efficient prediction for high precision CO‐N₂ potential energy surface by stacking ensemble DNN