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Ab initio modeling of N–H, P–H and As–H defects in ZnSe

✍ Scribed by V.J.B. Torres; J. Coutinho; P.R. Briddon

Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
171 KB
Volume
340-342
Category
Article
ISSN
0921-4526

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✍ Lukasz Jaroszewski; Bogdan Lesyng; John J. Tanner; J.Andrew McCammon 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 605 KB

Quantum mechanical ab initio calculations at the MP2/6-3 lG\* level are performed on two proton bound dimer systems, [HsN-H-NHs]+ and [ H2N-H-OH,] +. Several calculations using a medium-size polarized basis set were performed as a check of the 6-3 IG\* results. Energies are calculated at heavy-atom