A Diffusion Monte Carlo Study of the O-H Bond Dissociation of Phenol

被引：15

作者：

Wang, Jinhua ^{[1
,2
]}

Domin, Dominik ^{[1
,3
]}

Austin, Brian ^{[1
,3
]}

Zubarev, Dmitry Yu ^{[1
]}

McClean, Jarrod ^{[1
]}

Frenklach, Michael ^{[4
,5
]}

Cui, Tian ^{[2
]}

Lester, William A., Jr. ^{[1
,3
]}

机构：

[1] Univ Calif Berkeley, Dept Chem, Kenneth S Pitzer Ctr Theoret Chem, Berkeley, CA 94720 USA

[2] Jilin Univ, State Key Lab Superhard Mat, Changchun 130012, Peoples R China

[3] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA

[4] Univ Calif Berkeley, Lawrence Berkeley Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA

[5] Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2010年 / 114卷 / 36期

基金：

美国国家科学基金会;

关键词：

DENSITY-FUNCTIONAL THEORY; SUBSTITUTED PHENOLS; HOMOLYTIC DISSOCIATION; THERMAL-DECOMPOSITION; PROTON-TRANSFER; HARTREE-FOCK; ENTHALPY; ENERGIES; RADICALS; ATOMS;

D O I：

10.1021/jp103010g

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The homolytic O-H bond dissociation energy (BDE) of phenol was determined from diffusion Monte Carlo (DMC) calculations using single determinant trial wave functions. DMC gives an O-H BDE of 87.0 +/- 0.3 kcal/mol when restricted Hartree-Fock orbitals are used and a BDE of 87.5 +/- 0.3 kcal/mol with restricted B3LYP Kohn-Sham orbitals. These results are in good agreement with the extrapolated B3P86 results of Costa Cabral and Canuto (88.3 kcal/mol), the recommended experimental value of Borges dos Santos and Martinho Simoes (88.7 +/- 0.5 kcal/mol), and the G3 (88.2 kcal/mol), CBS-APNO (88.2 kcal/mol), CBS-QB3 (87.1 kcal/mol) results of Mulder.

引用

页码：9832 / 9835

页数：4

共 51 条

[1]

Anderson JB, 1999, REV COMP CH, V13, P133, DOI 10.1002/9780470125908.ch3

[2] Competitive threshold collision-induced dissociation: Gas-phase acidity and O-H bond dissociation enthalpy of phenol [J].

Angel, LA ;

Ervin, KM .

JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (40) :8346-8352

[3] Gas-phase acidities and O-H bond dissociation enthalpies of phenol, 3-methylphenol, 2,4,6-trimethylphenol, and ethanoic acid [J].

Angel, Laurence A. ;

Ervin, Kent M. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (35) :10392-10403

[4] Software news and updates -: Zori 1.0:: A parallel quantum Monte Carlo electronic structure package [J].

Aspuru-Guzik, A ;

Salomón-Ferrer, R ;

Austin, B ;

Perusquía-Flores, R ;

Griffin, MA ;

Oliva, RA ;

Skinner, D ;

Domin, D ;

Lester, WA .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2005, 26 (08) :856-862

[5] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[6] Speed improvement of diffusion quantum Monte Carlo calculations on weakly bound clusters [J].

Benoit, DM ;

Chavagnac, AX ;

Clary, DC .

CHEMICAL PHYSICS LETTERS, 1998, 283 (5-6) :269-276

[7] Quantum simulation of phenol-water clusters [J].

Benoit, DM ;

Clary, DC .

JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (23) :5590-5599

[8] Solvent effects on homolytic bond dissociation energies of hydroxylic acids [J].

Bordwell, FG ;

Liu, WZ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1996, 118 (44) :10819-10823

[9] HOMOLYTIC BOND-DISSOCIATION ENERGIES IN SOLUTION FROM EQUILIBRIUM ACIDITY AND ELECTROCHEMICAL DATA [J].

BORDWELL, FG ;

CHENG, JP ;

HARRELSON, JA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (04) :1229-1231

[10] Energy-consistent pseudopotentials for quantum monte carlo calculations [J].

Burkatzki, M. ;

Filippi, C. ;

Dolg, M. .

JOURNAL OF CHEMICAL PHYSICS, 2007, 126 (23)

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