Theoretical study on isotope and temperature effect in hydronium ion using ab initio path integral simulation

Journal of Chemical Physics

Volumn 121, Issue 12, 2004, Pages 5985-5991

  Tachikawa, Masanori ^a,b   Shiga, Motoyuki ^c  

^a YOKOHAMA CITY UNIVERSITY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c JAPAN ATOMIC ENERGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTER SIMULATION; DEGREES OF FREEDOM (MECHANICS); ELECTRONIC STRUCTURE; ISOTOPES; MOLECULAR DYNAMICS; POTENTIAL ENERGY; PROTONS; QUANTUM THEORY; THERMODYNAMIC PROPERTIES;

ANHARMONIC MOTION; HYDRONIUM ION; QUANTUM FLUCTUATIONS; WALDEN INVERSION;

IONS;

EID: 5444226972     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1785779     Document Type: Article

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