A simple additive model for polarizabilities: Application to amino acids

被引：20

作者：

Kassimi, Noureddin El-Bakali ^{[1
]}

Thakkar, Ajit J. ^{[1
]}

机构：

[1] Univ New Brunswick, Dept Chem, Fredericton, NB E3B 5A3, Canada

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 472卷 / 4-6期

基金：

加拿大自然科学与工程研究理事会;

关键词：

GAUSSIAN-BASIS SETS; AVERAGE MOLECULAR POLARIZABILITIES; AB-INITIO CALCULATIONS; ATOMIC POLARIZABILITIES; ORGANIC-MOLECULES; EMPIRICAL-METHOD; TRANSFERABILITY; HYDROGEN; NEON;

D O I：

10.1016/j.cplett.2009.03.016

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 additive model for the isotropic, dipole polarizabilities (alpha) of molecules is considered. It is successfully tested on ab initio MP2 values of several small molecules. Then it is used to predict values of alpha for the 20 proteinogenic amino acids. The results are in good agreement with previous ab initio calculations and, through cancellation of errors arising from the neglect of some small effects, also with experiment. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：232 / 236

页数：5

共 33 条

[1]

[Anonymous], J MOL STRUCT THEOCHE

[2] PROPERTIES OF ATOMS IN MOLECULES - ADDITIVITY AND TRANSFERABILITY OF GROUP POLARIZABILITIES [J].

BADER, RFW ;

KEITH, TA ;

GOUGH, KM ;

LAIDIG, KE .

MOLECULAR PHYSICS, 1992, 75 (05) :1167-1189

[3]

Bonin K. D., 1997, Electric-Dipole Polarizabilities of Atoms, Molecules, and Clusters

[4] Polarizabilities of solvents from the chemical composition [J].

Bosque, R ;

Sales, J .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2002, 42 (05) :1154-1163

[5]

BRUHL JW, 1880, LIEBIGS ANN CHEM, V200, P139

[6] Approximate ab initio energies by systematic molecular fragmentation -: art. no. 154102 [J].

Deev, V ;

Collins, MA .

JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (15)

[7] The polarisabilities of bonds - I. [J].

Denbigh, KG .

TRANSACTIONS OF THE FARADAY SOCIETY, 1940, 36 :0936-0947

[8]

Doerksen RJ, 1996, INT J QUANTUM CHEM, V60, P1633, DOI 10.1002/(SICI)1097-461X(1996)60:7<1633::AID-QUA45>3.0.CO

[9]

2-#

[10] GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (02) :1007-1023

← 1 2 3 4 →