Published March 1997
| Version v1
Journal article
Ab initio study of structures, force fields and vibrational spectra of 3-d-metal trifluorides MF3 (M=Sc, Ti, V, Cr, Fe, Co and Ni)
- 1. Ivanovskaya Gosudarstvennaya Khimiko-Tekhnologicheskaya Akademiya, Ivanovo (Russian Federation)
Description
Geometrical structure, force fields and oscillation spectra of MF3 (M=Sc, Ti, V, Cr, Fe, Co, Ni) d-metal trifluoride molecules in their electron states are studied using Hartree-Fock limited method within M(14s11p6d1f) basis →[10s8p3d1f], F(2s5d1d)→[4s2p1d]. The applied theoretical approximation results in the conclusion about plane symmetric (D3h) structure of all obtained molecules. The calculated parameters of MF3 molecules for the majority of the studied molecules agree satisfactorily with data on oscillation spectroscopy and gas electron diffraction. 27 refs., 1 fig., 4 tabs
Additional details
Additional titles
- Original title (Russian)
- Неэмпирическое исследование строения, силовых полей и колебательных спектров молекул трифторидов d-металлов MF₃
Publishing Information
- Journal Title
- Zhurnal Neorganicheskoj Khimii
- Journal Volume
- 42
- Journal Issue
- 3
- Journal Page Range
- p. 496-501.
- ISSN
- 0044-457X
- CODEN
- ZNOKAQ
INIS
- Country of Publication
- Russian Federation
- Country of Input or Organization
- Russian Federation
- INIS RN
- 28060787
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Descriptors DEI
- BOND ANGLE; ELECTRONIC STRUCTURE; HARTREE-FOCK METHOD; INFRARED SPECTRA; MOLECULES; RAMAN SPECTRA; SCANDIUM FLUORIDES; VANADIUM FLUORIDES; VIBRATIONAL STATES
- Descriptors DEC
- CALCULATION METHODS; ENERGY LEVELS; EXCITED STATES; FLUORIDES; FLUORINE COMPOUNDS; HALIDES; HALOGEN COMPOUNDS; SCANDIUM COMPOUNDS; SPECTRA; TRANSITION ELEMENT COMPOUNDS; VANADIUM COMPOUNDS