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Volumn 48, Issue 2, 2009, Pages 366-369

Is it possible to synthesize a neutral noble gas compound containing a Ng-Ng bond? A theoretical study of H-Ng-Ng-F (Ng = Ar, Kr, Xe)

Author keywords

Bond theory; Noble gases; Quantum chemistry; Xenon compound

Indexed keywords

KRYPTON; QUANTUM CHEMISTRY; QUANTUM THEORY; XENON;

EID: 58249116723     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200803252     Document Type: Article
Times cited : (64)

References (28)
  • 16
    • 58249112115 scopus 로고    scopus 로고
    • For a detailed discussion of the nature of the chemical bond in HArF, see reference [12 a] and: M. Lein, J. Frunzke, G. Frenking, Struct. Bonding (Berlin) 2004, 106, 181.
    • For a detailed discussion of the nature of the chemical bond in HArF, see reference [12 a] and: M. Lein, J. Frunzke, G. Frenking, Struct. Bonding (Berlin) 2004, 106, 181.
  • 17
    • 58249113797 scopus 로고    scopus 로고
    • The DFT and MP2 calculations were carried out with Gaussian 03, Revision E.01: M. J. Frisch et al., Gaussian, Inc., Wallingford, CT, 2004. The def2-TZVPP basis has been taken from: F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297. CCSD(T) calculations were carried using the Molpro (version 2006.1) program: H.-J. Werner et al., see http://www.molpro.net. The AIM calculations were carried out using the program AIMPAC: http://www.chemistry.mcmaster.ca/aimpac.
    • The DFT and MP2 calculations were carried out with Gaussian 03, Revision E.01: M. J. Frisch et al., Gaussian, Inc., Wallingford, CT, 2004. The def2-TZVPP basis has been taken from: F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297. CCSD(T) calculations were carried using the Molpro (version 2006.1) program: H.-J. Werner et al., see http://www.molpro.net. The AIM calculations were carried out using the program AIMPAC: http://www.chemistry.mcmaster.ca/aimpac.
  • 18
  • 19
    • 58249098363 scopus 로고    scopus 로고
    • The geometry optimizations of HKrKrF at CCSD(T)/aug-cc-pVTZ and MP2/TZVPP levels did not converge. We used the m05-2x/def2-TZVPP optimized structures for single-point energy calculations at the ab initio levels. We encountered SCF convergence problems with the CCSD(T)/aug-cc-pVTZ calculations but we succeeded in single-point energy calculations at the MP2/def2-TZVPP level
    • The geometry optimizations of HKrKrF at CCSD(T)/aug-cc-pVTZ and MP2/TZVPP levels did not converge. We used the m05-2x/def2-TZVPP optimized structures for single-point energy calculations at the ab initio levels. We encountered SCF convergence problems with the CCSD(T)/aug-cc-pVTZ calculations but we succeeded in single-point energy calculations at the MP2/def2-TZVPP level.
  • 26
    • 58249104955 scopus 로고    scopus 로고
    • The referees suggested that we calculate the systems FNgNgF and FNgNg and the triplet state of HNgNgF. We optimized the geometries of the latter species at the MP2/def2-TZVPP level and found that the molecules dissociate during the optimization
    • The referees suggested that we calculate the systems FNgNgF and FNgNg and the triplet state of HNgNgF. We optimized the geometries of the latter species at the MP2/def2-TZVPP level and found that the molecules dissociate during the optimization.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.