ANALYTIC EVALUATION AND BASIS SET DEPENDENCE OF INTENSITIES OF INFRARED-SPECTRA

被引：318

作者：

YAMAGUCHI, Y

FRISCH, MJ

GAW, J

SCHAEFER, HF

BINKLEY, JS

机构：

[1] UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB, BERKELEY, CA 94720 USA

[2] SANDIA NATL LABS, LIVERMORE, CA 94550 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1986年 / 84卷 / 04期

关键词：

D O I：

10.1063/1.450389

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：2262 / 2278

页数：17

共 84 条

[1] DIPOLE-MOMENT DERIVATIVES OF H2O AND H2S [J].

AMOS, RD .

CHEMICAL PHYSICS LETTERS, 1984, 108 (02) :185-190

[2]

ARMSTRONG RL, 1960, SPECTROCHIM ACTA, V16, P840

[3] ON THE CALCULATION OF DIPOLE-MOMENT AND POLARIZABILITY DERIVATIVES BY THE ANALYTICAL ENERGY GRADIENT-METHOD - APPLICATION TO THE FORMALDEHYDE MOLECULE [J].

BACSKAY, GB ;

SAEBO, S ;

TAYLOR, PR .

CHEMICAL PHYSICS, 1984, 90 (03) :215-224

[4] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS [J].

BINKLEY, JS ;

POPLE, JA ;

HEHRE, WJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) :939-947

[5] FURTHER HIGH-RESOLUTION STUDIES OF APPROXIMATELY A3A2-APPROXIMATELY X1A1 SYSTEM OF FORMALDEHYDE [J].

BIRSS, FW ;

RAMSAY, DA ;

TILL, SM .

CANADIAN JOURNAL OF PHYSICS, 1978, 56 (06) :781-785

[6] INTEGRATED INTENSITY MEASUREMENTS ON FUNDAMENTAL AND FIRST OVERTONE BAND SYSTEMS OF CO BETWEEN 2500 DEGREES AND 5000 DEGREES K [J].

BREEZE, JC ;

FERRISO, CC .

JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (09) :3253-&

[7] TOTAL ABSORPTANCE OF CARBON MONOXIDE AND METHANE IN THE INFRARED [J].

BURCH, DE ;

WILLIAMS, D .

APPLIED OPTICS, 1962, 1 (05) :587-594

[8]

CALLMON JH, 1976, NUMERICAL DATA FUNCT, V7

[9]

COLLOMON HJ, 1951, P ROY SOC LOND A MAT, V208, P341

[10]

Craig D. P., 1994, MOL QUANTUM ELECTROD

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