TORSION VIBRATION INTERACTIONS IN HYDROGEN-PEROXIDE .2. NATURAL BOND ORBITAL ANALYSIS

被引：43

作者：

CARPENTER, JE

WEINHOLD, F

机构：

[1] UNIV WISCONSIN,INST THEORET PHYS,MADISON,WI 53706

[2] UNIV WISCONSIN,DEPT CHEM,MADISON,WI 53706

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1988年 / 92卷 / 15期

关键词：

D O I：

10.1021/j100326a013

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：

引用

页码：4306 / 4313

页数：8

共 18 条

[1] AN APPRAISAL OF VALENCE-BOND STRUCTURES AND HYBRIDIZATION IN COMPOUNDS OF THE 1ST-ROW ELEMENTS [J].

BENT, HA .

CHEMICAL REVIEWS, 1961, 61 (03) :275-311

[2] QUANTUM-MECHANICAL STUDIES ON THE ORIGIN OF BARRIERS TO INTERNAL-ROTATION ABOUT SINGLE BONDS [J].

BRUNCK, TK ;

WEINHOLD, F .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (07) :1700-1709

[3] TORSION VIBRATION INTERACTIONS IN HYDROGEN-PEROXIDE .1. CALCULATION OF THE TRANS-BARRIER FOR OH OVERTONE EXCITATIONS UP TO V = 8 [J].

CARPENTER, JE ;

WEINHOLD, F .

JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (15) :4295-4306

[4]

CARPENTER JE, IN PRESS J MOL STRUC

[5] THEORETICAL DETERMINATION OF MOLECULAR-STRUCTURE AND CONFORMATION .1. ROLE OF BASIS SET AND CORRELATION EFFECTS IN CALCULATIONS ON HYDROGEN-PEROXIDE [J].

CREMER, D .

JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (10) :4440-4445

[6]

DUBAL HR, 1985, J CHEM PHYS, V83, P3863, DOI 10.1063/1.449097

[7] THEORETICAL DETERMINATION OF BARRIERS TO INTERNAL-ROTATION IN HYDROGEN-PEROXIDE [J].

DUNNING, TH ;

WINTER, NW .

JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (05) :1847-1855

[8] NATURAL HYBRID ORBITALS [J].

FOSTER, JP ;

WEINHOLD, F .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (24) :7211-7218

[9] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .25. SUPPLEMENTARY FUNCTIONS FOR GAUSSIAN-BASIS SETS [J].

FRISCH, MJ ;

POPLE, JA ;

BINKLEY, JS .

JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (07) :3265-3269

[10] 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-&

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