Density functional complete study of hydrogen bonding between the water molecule and the hydroxyl radical (H2O · HO)

International Journal of Quantum Chemistry

Volumn 89, Issue 6, 2002, Pages 550-558

  Zhou, Zhengyu ^a,b   Qu, Yuhui ^a   Fu, Aiping ^a   Du, Benni ^a   He, Faxin ^a   Gao, Hongwei ^a  

^a QUFU NORMAL UNIVERSITY   (China)

^b SHANDONG UNIVERSITY   (China)

Author keywords

Density functional theory; Hydrogen bonding; Hydroxyl radical; Water molecule

Indexed keywords

ATOMS; GROUND STATE; ISOMERS; MOLECULES; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; WATER;

DENSITY FUNCTIONAL THEORY; HYDROXYL RADICAL; INFRARED INTENSITIES; INFRARED SPECTRUM FREQUENCIES; VIBRATIONAL FREQUENCY SHIFTS;

HYDROGEN BONDS;

EID: 0037144619     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10315     Document Type: Article

References (31)

1. Gaussian 94, revision E.1