| Yazarlar |
Öğr. Gör. Dr. Cahit ÖREK
Kastamonu Üniversitesi, Türkiye |
Marcin Umiński
|
|
Jacek Klos
|
|
François Lique
|
|
Piotr S. Zuchowski
|
|
Niyazi Bulut
Fırat Üniversitesi, Türkiye |
| 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 |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | CHEMICAL PHYSICS LETTERS |
| Dergi ISSN | 0009-2614 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Dergi Grubu | Q2 |
| Makale Dili | İngilizce |
| Basım Tarihi | 05-2021 |
| Cilt No | 771 |
| Sayı | 1 |
| Sayfalar | 138511 / 0 |
| Doi Numarası | 10.1016/j.cplett.2021.138511 |
| Makale Linki | http://dx.doi.org/10.1016/j.cplett.2021.138511 |
| Atıf Sayıları | |
| WoS | 1 |
| SCOPUS | 2 |
| Google Scholar | 2 |
