CONFORMATIONAL PREDICTION FOR MOLECULES CONTAINING VICINAL LONE PAIRS - BASIS SET STUDIES FOR H2O2

被引:13
作者
BURTON, PG [1 ]
MARKEY, BR [1 ]
机构
[1] UNIV WOLLONGONG,DEPT CHEM,WOLLONGONG 2500,NEW S WALES,AUSTRALIA
关键词
D O I
10.1071/CH9770231
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:231 / 236
页数:6
相关论文
共 17 条
[1]  
CARLSEN NR, COMMUNICATION
[2]   ROTATIONAL BARRIERS IN HYDROGEN PEROXIDE [J].
DAVIDSON, RB ;
ALLEN, LC .
JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) :519-&
[3]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].
DITCHFIELD, R ;
HEHRE, WJ ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+
[4]   HARTREE-FOCK CALCULATION OF BARRIER TO INTERNAL ROTATION IN HYDROGEN PEROXIDE [J].
DUNNING, TH ;
WINTER, NW .
CHEMICAL PHYSICS LETTERS, 1971, 11 (02) :194-&
[5]   ORIGIN OF ROTATIONAL BARRIERS .2. METHYLAMINE AND IMPROVED WAVEFUNCTIONS FOR HYDROGEN PEROXIDE [J].
FINK, WH ;
ALLEN, LC .
JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (06) :2276-&
[6]   ORIGIN OF ROTATIONAL BARRIERS .I. MANY-ELECTRON MOLECULAR ORBITAL WAVEFUNCTIONS FOR ETHANE METHYL ALCOHOL AND HYDROGEN PEROXIDE [J].
FINK, WH ;
ALLEN, LC .
JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (06) :2261-&
[7]  
HEHRE WJ, 1969, GAUSSIAN 70 PROGRAM
[8]   INTERNAL-ROTATION IN HYDROGEN PEROXIDE - FAR-INFRARED SPECTRUM AND DETERMINATION OF HINDERING POTENTIAL [J].
HUNT, RH ;
LEACOCK, RA ;
PETERS, CW ;
HECHT, KT .
JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (06) :1931-&
[9]   EFFECT OF BOND FUNCTION POLARIZATION ON LCAO-MO-SCF - CALCULATION OF BOND ANGLES AND ENERGY BARRIERS [J].
JARVIE, JO ;
RAUK, A ;
EDMISTON, C .
CANADIAN JOURNAL OF CHEMISTRY, 1974, 52 (15) :2778-2784
[10]   ON INTERNAL ROTATION POTENTIAL IN H2O2 [J].
PALKE, WE ;
PITZER, RM .
JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (10) :3948-&