GENERALIZATION OF ANALYTIC ENERGY 3RD DERIVATIVES FOR THE RHF CLOSED-SHELL WAVE-FUNCTION - DERIVATIVE ENERGY AND INTEGRAL FORMALISMS AND THE PREDICTION OF VIBRATION-ROTATION INTERACTION CONSTANTS

被引：64

作者：

GAW, JF ^{[1
]}

YAMAGUCHI, Y ^{[1
]}

SCHAEFER, HF ^{[1
]}

HANDY, NC ^{[1
]}

机构：

[1] UNIV CAMBRIDGE,DEPT THEORET CHEM,CHEM LAB,CAMBRIDGE CB2 1EW,ENGLAND

来源：

JOURNAL OF CHEMICAL PHYSICS | 1986年 / 85卷 / 09期

关键词：

D O I：

10.1063/1.451707

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：5132 / 5142

页数：11

共 77 条

[71] ROTATIONAL INVARIANCE IN ANALYTIC 1ST, 2ND AND 3RD ENERGY DERIVATIVE STUDIES IN MOLECULAR ELECTRONIC-STRUCTURE THEORY [J].

VINCENT, MA ;

SAXE, P ;

SCHAEFER, HF .

CHEMICAL PHYSICS LETTERS, 1983, 94 (04) :351-354

[72]

Watson J. K. G., 1977, VIBRATIONAL SPECTRA, V6, P1

[73]

Wilson E.B., 1955, MOL VIBRATIONS

[74] BAND CONTOUR ANALYSIS OF V1 AND V5 FUNDAMENTALS OF FORMALDEHYDE [J].

YAMADA, K ;

NAKAGAWA, T ;

KUCHITSU, K ;

MORINO, Y .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1971, 38 (01) :70-&

[75] ANALYTIC FORCE-CONSTANTS FOR POST-HARTREE-FOCK WAVE-FUNCTIONS - THE SIMPLEST CASE [J].

YAMAGUCHI, Y ;

OSAMURA, Y ;

FITZGERALD, G ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (03) :1607-1608

[76] A SYSTEMATIC THEORETICAL-STUDY OF HARMONIC VIBRATIONAL FREQUENCIES - THE AMMONIUM ION NH-4(+) AND OTHER SIMPLE MOLECULES [J].

YAMAGUCHI, Y ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (05) :2310-2318

[77]

ZERBI G, 1982, VIBRATIONAL INTENSIT, pCH3

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