A simple method for estimating activation energies of proton-transfer reactions

被引：6

作者：

Alfano, D ^{[1
]}

Borrelli, R ^{[1
]}

Peluso, A ^{[1
]}

机构：

[1] Univ Salerno, Dipartimento Chim, I-84081 Salerno, Italy

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2002年 / 106卷 / 30期

关键词：

D O I：

10.1021/jp020167+

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：

A simple analytical procedure for estimating activation energies of elementary proton-transfer reactions is proposed and successfully applied to a variety of cases. The procedure is based on a particular partition of the electronic Hamiltonian, which allows the identification of the most important contributions to the activation energy for proton hopping, and yields reliable potential energy profiles, comparable with those obtained at the ab initio HF/MP2 level of computation.

引用

收藏

页码：7018 / 7025

页数：8

相关论文

共 44 条

[1] HYDROGEN-BOND STUDIES .71. AB-INITIO CALCULATION OF VIBRATIONAL STRUCTURE AND EQUILIBRIUM GEOMETRY IN HF-2 AND DF-2 [J].

ALMLOF, J .

CHEMICAL PHYSICS LETTERS, 1972, 17 (01) :49-52

[2]

BARTON SA, 1979, J CHEM PHYS, V71, P4263, DOI 10.1063/1.438234

[3] ENERGETICS AND DYNAMICS OF INTERMOLECULAR PROTON-TRANSFER PROCESSES .1. AB-INITIO STUDIES OF THE POTENTIAL-ENERGY SURFACE FOR THE REACTION H3O++NH3 -] NH4++H2O [J].

BUEKER, HH ;

UGGERUD, E .

JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (16) :5945-5949

[4] AN EMPIRICAL VALENCE BOND MODEL FOR CONSTRUCTING GLOBAL POTENTIAL-ENERGY SURFACES FOR CHEMICAL-REACTIONS OF POLYATOMIC MOLECULAR-SYSTEMS [J].

CHANG, YT ;

MILLER, WH .

JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (15) :5884-5888

[5] MECHANISM FOR PROTON-COUPLED ELECTRON-TRANSFER REACTIONS [J].

CUKIER, RI .

JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (09) :2377-2381

[6] Proton-coupled electron transfer [J].

Cukier, RI ;

Nocera, DG .

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1998, 49 :337-369

[7] A model for proton-assisted electron transfer [J].

Del Re, G ;

Brahimi, M ;

Peluso, A .

CHEMICAL PHYSICS LETTERS, 1999, 299 (05) :511-517

[8] MOLECULAR-ORBITAL STUDY OF THE COMPLEXES (AHN)2H+ FORMED FROM NH3, OH2, FH, PH3, SH2, AND CIH [J].

DELBENE, JE ;

FRISCH, MJ ;

POPLE, JA .

JOURNAL OF PHYSICAL CHEMISTRY, 1985, 89 (17) :3669-3674

[9]

DELRE G, 1985, CAN J CHEM, V63, P1487

[10] Proton assisted electron transfer [J].

Di Donato, M ;

Borrelli, R ;

Capobianco, A ;

Monaco, G ;

Improta, R ;

Brahimi, M ;

Peluso, A .

ADVANCES IN QUANTUM CHEMISTRY, VOL 36: FROM ELECTRONIC STRUCTURE TO TIME-DEPENDENT PROCESSES, 1999, 36 :301-322

← 1 2 3 4 5 →