NO±+ H2: Potential Energy Surface and Bound State Calculations
Yazarlar (6)
Öğr. Gör. Dr. Cahit ÖREK Kastamonu Üniversitesi, Türkiye
Marcin Umiński Uniwersytet Mikołaja Kopernika W Toruniu, Polonya
Jacek Klos College Of Computer, Mathematical, & Natural Sciences, Amerika Birleşik Devletleri
François Lique Université Le Havre Normandie, Fransa
Piotr S. Zuchowski Uniwersytet Mikołaja Kopernika W Toruniu, Polonya
Prof. Dr. Niyazi Bulut Fırat Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Chemical Physics Letters (Q2) | ||
| Dergi ISSN | 0009-2614 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 03-2021 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-05-2021 |
| Cilt / Sayı / Sayfa | 771 / 1 / 138511–0 | DOI | 10.1016/j.cplett.2021.138511 |
| Makale Linki | http://dx.doi.org/10.1016/j.cplett.2021.138511 | ||
| UAK Araştırma Alanları |
Atom, Molekül ve Lazer Fiziği
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| Özet |
| The first four-dimensional (4D) adiabatic potential energy surface (PES) for the interaction of NO+ cation with the H2 molecule has been accurately determined using the CCSD(T)-F12a method with cc-pVTZ-F12 basis set augmented with mid-bond functions. A detailed characterization of the PES and lowest bound states of the H2–NO+ complex have been provided. The H2–NO+ PES exhibits a single global minimum with a well depth of −824.63 cm−1 corresponding to off-planar structure with the H2 molecule in a perpendicular orientation to the NO+ cation. The solution of the nuclear Schrödinger equation for the bound states gives a zero-point energy corrected dissociation energy of D0 = 498.15 cm−1 for para-H2–NO+ complex, and of 541.35 cm−1 for ortho-H2–NO+. |
| Anahtar Kelimeler |
| Bound states calculations | Potential energy surface |
Science Direct
NO±+ H2: Potential Energy Surface and Bound State Calculations
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| Atıf Sayıları | |
| Web of Science | 3 |
| Scopus | 3 |
| Google Scholar | 3 |