Comparison of ab initio quantum chemistry calculations on matrix isolated molecules with Mössbauer effect studies

E. Bominaar; J. Guillin; V. R. Marathe; A. Sawaryn; A. X. Trautwein

doi:10.1007/BF02049083

Comparison of ab initio quantum chemistry calculations on matrix isolated molecules with Mössbauer effect studies

E. Bominaar^*, J. Guillin, V. R. Marathe, A. Sawaryn, A. X. Trautwein

^*Corresponding author for this work

Institute of Physics

Tata Institute of Fundamental Research

16 Citations (Scopus)

Abstract

All-electron ab initio calculations are performed for free FeX-molecules, X=H, C, N, O, CO, (CO)₂. Geometry optimization is obtained at SCF level and correlation effects on electronic configurations are studied at MP4 level. Calculated electron densities and electric field gradients of FeX are compared with measured isomer shifts and quadrupole splittings of matrix-isolated molecules. The influence of a solid noble-gas matrix on Fe^o, Fe⁺ and FeC is estimated from molecular clusters including neon or argon atoms.

Original language	English
Journal	Hyperfine Interactions
Volume	40
Issue number	1-4
Pages (from-to)	111-122
Number of pages	12
ISSN	0304-3843
DOIs	https://doi.org/10.1007/BF02049083
Publication status	Published - 01.02.1988

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 9 Industry, Innovation, and Infrastructure

Access to Document

10.1007/BF02049083

Cite this

@article{cafc97548a9644c9893dd338ac148481,

title = "Comparison of ab initio quantum chemistry calculations on matrix isolated molecules with M{\"o}ssbauer effect studies",

abstract = "All-electron ab initio calculations are performed for free FeX-molecules, X=H, C, N, O, CO, (CO)2. Geometry optimization is obtained at SCF level and correlation effects on electronic configurations are studied at MP4 level. Calculated electron densities and electric field gradients of FeX are compared with measured isomer shifts and quadrupole splittings of matrix-isolated molecules. The influence of a solid noble-gas matrix on Feo, Fe+ and FeC is estimated from molecular clusters including neon or argon atoms.",

author = "E. Bominaar and J. Guillin and Marathe, \{V. R.\} and A. Sawaryn and Trautwein, \{A. X.\}",

year = "1988",

month = feb,

day = "1",

doi = "10.1007/BF02049083",

language = "English",

volume = "40",

pages = "111--122",

journal = "Hyperfine Interactions",

issn = "0304-3843",

publisher = "Springer Nature",

number = "1-4",

}

TY - JOUR

T1 - Comparison of ab initio quantum chemistry calculations on matrix isolated molecules with Mössbauer effect studies

AU - Bominaar, E.

AU - Guillin, J.

AU - Marathe, V. R.

AU - Sawaryn, A.

AU - Trautwein, A. X.

PY - 1988/2/1

Y1 - 1988/2/1

N2 - All-electron ab initio calculations are performed for free FeX-molecules, X=H, C, N, O, CO, (CO)2. Geometry optimization is obtained at SCF level and correlation effects on electronic configurations are studied at MP4 level. Calculated electron densities and electric field gradients of FeX are compared with measured isomer shifts and quadrupole splittings of matrix-isolated molecules. The influence of a solid noble-gas matrix on Feo, Fe+ and FeC is estimated from molecular clusters including neon or argon atoms.

AB - All-electron ab initio calculations are performed for free FeX-molecules, X=H, C, N, O, CO, (CO)2. Geometry optimization is obtained at SCF level and correlation effects on electronic configurations are studied at MP4 level. Calculated electron densities and electric field gradients of FeX are compared with measured isomer shifts and quadrupole splittings of matrix-isolated molecules. The influence of a solid noble-gas matrix on Feo, Fe+ and FeC is estimated from molecular clusters including neon or argon atoms.

UR - https://www.scopus.com/pages/publications/0002453685

U2 - 10.1007/BF02049083

DO - 10.1007/BF02049083

M3 - Journal articles

AN - SCOPUS:0002453685

SN - 0304-3843

VL - 40

SP - 111

EP - 122

JO - Hyperfine Interactions

JF - Hyperfine Interactions

IS - 1-4

ER -

Comparison of ab initio quantum chemistry calculations on matrix isolated molecules with Mössbauer effect studies

Abstract

UN SDGs

Access to Document

Other files and links

Fingerprint

Cite this