The Application of an MC-SCF Theory to Organic Chemical Reactions
スポンサーリンク
概要
- 論文の詳細を見る
MC-SCF equations have been derived with the help of Segal's partition-basis-set technique; these equations can be used for the calculation of the potential curves of many organic reactions. They were applied to two typical organic reactions, and the results were compared with those obtained by CI methods. The corrections of the SCF-CI energies by the MC-SCF procedure were small for the present system.
- 公益社団法人 日本化学会の論文
著者
-
Kikuchi Osamu
Department Of Anesthesia Kitano Hospital The Tazuke Kofukai Medical Research Institute
-
Aoki Katsutoshi
Department of Chemistry, Tokyo Kyoiku University
関連論文
- Comparison of continuous intraarterial blood gas analysis and transcutaneous monitoring to measure oxygen partial pressure during one-lung ventilation
- Singlet-Triplet Energy Gaps of Quinonoidal Dinitrenes
- ESR Study of Intramolecular Magnetic Interactions in Bis(nitrenophenyl) Sulfides
- ESR of Excited Quintet States in 3,3'-Dinitrenobenzophenone
- The Photolysis of 4,4'-Diazidobiphenyl in Rigid Matrices at Low-Temperature
- σ-Delocalized Hexakis(methylthio)benzene Dication: A Possible Intermediate of Pummerer-type Rearrangement of Monooxide of Hexakis(methylthio)benzene
- s-cis-(Z, Z) Structure of 1,2-Bis(2-pyridyl) ethylene Dianion in Solution
- Behavior of Triphenylethylene Dianion in Diethyl Ether Solution
- Lithium-Bridged Bis(silyl anion)of 9, 10-Dimethyl-9, 10-disilaanthracene
- Perfusion CT is superior to angiography in predicting pancreatic necrosis in patients with severe acute pancreatitis.
- Ab Initio Study of the Molecular Structure and NMR Carbon-Lithium Coupling Constant for Trichloromethyllithium
- Ab Initio MO Calculations of NMR ^N - ^Li Coupling Constants in Lithium Amide Monomers, Oligomers, and Mixed Aggregates with LiCl
- シアン化水素からプリン前駆体への前生物的合成に対するAblnitio GB研究: 溶液中におけるシアン化水素多量体の相対的エネルギー
- Successful Treatment of a Patient with Sepsis and Liver Abscess Caused by Edwardsiella tarda
- An ab initio molecular orbital study of pyridyl radicals.
- Photochemical electrocyclic reaction mechanism of methyleneamine N-oxide to form oxaziridine. MINDO/3 CI study.
- An MO theoretical study of the photochemical reaction of alkanenitronate anions to form hydroxamic acids.
- Nucleophilic substitution on 4-methylbenzyl thiocyanate with nucleophiles.
- A molecular orbital study of conformational behavior of 9,9'-bifluorenylidene.
- A sudden-polarization model to predict excited state reactivity of .BETA.-t-butylstyrene.
- Nonadiabatic transitions in photochemical electrocyclic reaction of acrylaldehyde to form 2H-oxete.
- The Application of an MC-SCF Theory to Organic Chemical Reactions
- MINDO/3 prediction of the .PI. and .SIGMA. electronic states of the succinimido radical.
- Solvent Effect on the ESR Parameters of Di-t-butyl Nitroxide and Galvinoxyl. Theoretical Application of the MNDO Effective Charge Model.
- An MO-theoretical study on the hydration of simple olefins.
- Parity-violating energy shift of glycine, alanine, and serine in the zwitterionic forms: Calculation using HFO-NG basis sets.
- Reaction paths of the photochemical electrocyclic reaction of acrylaldehyde. A possible path via a zwitterion.