An initio study of the cyclic, bridge-bonded and terminal-bonded isomers of P4S
β Scribed by Pablo J. Bruna; Sigrid D. Peyerimhoff
- Book ID
- 103667673
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 716 KB
- Volume
- 149
- Category
- Article
- ISSN
- 0301-0104
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Single-zeta and -electron double-zeta basis sets are used to examine some theories of the origin of the stability of the D isomer of O , using ab initio 2 h 4 Ε½ valence-bond procedures. With these basis sets, resonance between covalent-type i.e., . O ΠΈ ΠΈ O valence-bond structures does not lead to a
The additional energy stabilization due to cooperative effects was calculated in extended hydrogen bonded systems O-H..\*O-H.-.O-H with unidirectional (homodromic) orientation of the 0-H groups. A b initio restricted Hartree Fock, MP2 and MP3 calculations with geometry optimization and BSSE correcti