Published November 1985
| Version v1
Journal article
Nonempirical calculation of energy and potential barriers of isomerization in the systems HBO-BOH, HAlO-AlOH and LiBO-BOLi with regard to electronic correlation
- 1. AN SSSR, Moscow. Inst. Novykh Khimicheskikh Problem
Description
By the nonempirical method 6-31 G with two-exponent bases and with regard to polarization and configurational interaction by the SCEP method calculations of relative stabilities of ABX and XAB isomers and their separating barriers in HBO-BOH and LiBO-BOLi rearrangements are performed. The effect of correlation corrections to energy characteristics in isovalence series is investigated
Additional details
Additional titles
- Original title (Russian)
- Неэмпирические расчеты энергий и потенциальных барьеров изомеризации в системах HBO-BOH, HAlO- AlOH и LiBO-BOLi с учетом электронной корреляции
Publishing Information
- Journal Title
- Zh. Neorg. Khim.
- Journal Volume
- 30
- Journal Issue
- 11
- Series
- Zh. Neorg. Khim.
- Journal Page Range
- 2739-2744
- ISSN
- 0044-457X
- CODEN
- ZNOKA
INIS
- Country of Publication
- Russian Federation
- Country of Input or Organization
- USSR
- INIS RN
- 17053956
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Descriptors DEI
- ACTIVATION ENERGY; BORON COMPOUNDS; BORON HYDROXIDES; CHEMICAL BONDS; CONFIGURATION INTERACTION; ELECTRON CORRELATION; ISOMERIZATION; LITHIUM COMPOUNDS; MOLECULAR STRUCTURE; MOLECULES; OXYGEN COMPOUNDS; SELF-CONSISTENT FIELD
- Descriptors DEC
- ALKALI METAL COMPOUNDS; CHEMICAL REACTIONS; CORRELATIONS; ENERGY; HYDROGEN COMPOUNDS; HYDROXIDES
Optional Information
- Notes
- For English translation see the journal Russian Journal of Inorganic Chemistry (UK).