𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Quantum chemical study of properties and reactivity of quartz dust: I. Electronic structure of α-quartz

✍ Scribed by Pavel Hobza; Josef Hurych

Book ID
115873383
Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
647 KB
Volume
15
Category
Article
ISSN
0013-9351

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📜 SIMILAR VOLUMES

Electronic Structure of an Unreconstruct
Electronic Structure of an Unreconstructed (1010) α-Quartz Surface
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## Abstract The semiemprical tight‐binding method is used to investigate the electronic structure of an unreconstructed (1010) α‐quartz surface. No localized states are found in the fundamental gap.

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## Abstract Electronic structure analysis of guanylthiourea (GTU) and its isomers has been carried out using quantum chemical methods. Two major tautomeric classes (thione and thiol) have been identified on the potential energy (PE) surface. In both the cases conjugation of pi‐electrons and intramo