E-viri
Recenzirano
Odprti dostop
-
Shkir, Mohd
Journal of King Saud University. Science, January 2017, 2017-01-00, 2017-01-01, Letnik: 29, Številka: 1Journal Article
Display omitted The current work is to highlight the fundamental acumen about the molecular structure, photophysical and static first hyperpolarizability (β) of L-Histidinium 2-nitrobenzoate (LH2NB) organic molecule for the first time. Hartree–Fock (HF) and density functional theory (DFT) has been applied using different functional at 6-31G∗∗ basis set for the first time. The strong correlation has been observed between experimental and theoretical vibrational spectra. TD-DFT method has been used at different levels of theory to study the UV–Visible spectra. The analysis of HOMO and LUMO was done to explain the charge interaction taking place within the molecule and the energy gap was evaluated. The value of dipole moment is found to be lower in excited state than ground state as calculated from all applied methods. The value of total static first hyperpolarizability was found to be 7.447×10−30esu at B3LYP/6-31G∗∗ level of theory, which is about 20 times higher than urea molecule. The current results indicate that the studied molecule may be a decent applicant for opto-electronic applications.
Avtor
Vnos na polico
Trajna povezava
- URL:
Faktor vpliva
Dostop do baze podatkov JCR je dovoljen samo uporabnikom iz Slovenije. Vaš trenutni IP-naslov ni na seznamu dovoljenih za dostop, zato je potrebna avtentikacija z ustreznim računom AAI.
Leto | Faktor vpliva | Izdaja | Kategorija | Razvrstitev | ||||
---|---|---|---|---|---|---|---|---|
JCR | SNIP | JCR | SNIP | JCR | SNIP | JCR | SNIP |
Baze podatkov, v katerih je revija indeksirana
Ime baze podatkov | Področje | Leto |
---|
Povezave do osebnih bibliografij avtorjev | Povezave do podatkov o raziskovalcih v sistemu SICRIS |
---|
Vir: Osebne bibliografije
in: SICRIS
To gradivo vam je dostopno v celotnem besedilu. Če kljub temu želite naročiti gradivo, kliknite gumb Nadaljuj.