To compute the dissociation energy of MgO, the relationship amoog the size of the active space in CASSCF wavefunctions, the computed De and the continuity of aE/ar is studied. Basis set influence is also considered Finally, it is concluded that the dissociation energy of MgO referred to ground state
✦ LIBER ✦
Comment on “A MRCI PS and CASSCF study of the ground state MgO dissociation energy”
✍ Scribed by Charles W. Bauschlicher Jr.; Harry Partridge
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 491 KB
- Volume
- 205
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Reply to comment on “A MRCI PS and CASSC
✍
I. Garcia Cuesta; A. Sánchez de Merás; I. Nebot Gil
📂
Article
📅
1993
🏛
Elsevier Science
🌐
English
⚖ 235 KB
A CASSCF-MRCI study of the ground and lo
✍
Joanna Sadlej; Björn O. Roos
📂
Article
📅
1991
🏛
Elsevier Science
🌐
English
⚖ 672 KB
Comment on “potential energy surfaces of
✍
Jeffrey A. Joens
📂
Article
📅
1994
🏛
Elsevier Science
🌐
English
⚖ 184 KB
The suggestion by Banichevich, Peyerimhoff, and Grien (Chem. Phys. 178 ( 1993) 155) that two weak absorption bands of ozone previously assigned as belonging to the Huggins system might be members of the Chappuis system is shown to be contrary to available evidence. The original assignment of these b
A Mass Spectrometry Study of XCO+, X=Si,
✍
Phillip Jackson; Ragampeta Srinivas; Stephen J. Blanksby; Detlef Schröder; Helmu
📂
Article
📅
2000
🏛
John Wiley and Sons
🌐
English
⚖ 139 KB
👁 1 views