ABINITIO MOLECULAR-ORBITAL CALCULATIONS OF THE INFRARED-SPECTRA OF HYDROGEN-BONDED COMPLEXES OF WATER, AMMONIA AND HYDROXYLAMINE .1. EFFECT OF CHOICE OF BASIS SET ON THE PREDICTED GEOMETRIES AND SPECTRA OF THE MONOMERS

被引：34

作者：

YEO, GA ^{[1
]}

FORD, TA ^{[1
]}

机构：

[1] UNIV WITWATERSRAND, DEPT CHEM, JOHANNESBURG 2001, SOUTH AFRICA

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1986年 / 141卷

关键词：

D O I：

10.1016/0022-2860(86)80344-1

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：331 / 340

页数：10

共 30 条

[21] DIPOLE-MOMENT DERIVATIVES AND INFRARED INTENSITIES .1. POLAR TENSORS [J].

PERSON, WB ;

NEWTON, JH .

JOURNAL OF CHEMICAL PHYSICS, 1974, 61 (03) :1040-1049

[22]

PERSON WB, 1982, ANALYTIKTREFFEN 1980, P262

[23] MOLECULAR-ORBITAL THEORY OF ELECTRONIC-STRUCTURE OF ORGANIC COMPOUNDS .13. FOURIER COMPONENT ANALYSIS OF INTERNAL-ROTATION POTENTIAL FUNCTIONS IN SATURATED MOLECULES [J].

RADOM, L ;

POPLE, JA ;

HEHRE, WJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (07) :2371-&

[24]

SHIMANOUCHI T, 1972, CONSOLIDATED, V1, P10

[25] EXTREMAL PROPERTIES OF FORCE CONSTANTS .I. [J].

STREY, G .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1967, 24 (01) :87-&

[26] TORSIONAL BANDS OF HYDROXYLAMINE [J].

TAMAGAKE, K ;

HAMADA, Y ;

YAMAGUCHI, J ;

HIRAKAWA, AY ;

TSUBOI, M .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1974, 49 (02) :232-240

[27] FORCE-FIELD IN THE HYDROXYLAMINE MOLECULE FROM ABINITIO MO CALCULATION [J].

TANAKA, N ;

HAMADA, Y ;

TSUBOI, M .

CHEMICAL PHYSICS, 1985, 94 (1-2) :65-75

[28] STRENGTHS AND AIR BROADENED WIDTHS OF H2O LINES IN 2950-3400 CM-1 REGION [J].

TOTH, RA .

JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, 1973, 13 (11) :1127-1142

[29] ABSOLUTE H2O NU2-BAND INTENSITY OBTAINED FROM REACTING H2+O2 MIXTURES BEHIND SHOCK WAVES [J].

VONROSEN.CW ;

PRATT, NH ;

BRAY, KNC .

JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, 1970, 10 (11) :1155-&

[30]

YEO GA, UNPUB

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