MOLECULAR-DYNAMICS SIMULATION OF INFRARED-SPECTRA AND AVERAGE STRUCTURE OF BENZOIC-ACID CRYSTAL

被引：20

作者：

NAKAMURA, R

MACHIDA, K

OOBATAKE, M

HAYASHI, S

机构：

[1] KYOTO UNIV,FAC PHARMACEUT SCI,SAKYO KU,KYOTO 606,JAPAN

[2] KYOTO UNIV,INST CHEM RES,UJI,KYOTO 611,JAPAN

来源：

MOLECULAR PHYSICS | 1988年 / 64卷 / 02期

关键词：

D O I：

10.1080/00268978800100183

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：215 / 227

页数：13

共 30 条

[1] SOME MULTISTEP METHODS FOR USE IN MOLECULAR-DYNAMICS CALCULATIONS [J].

BEEMAN, D .

JOURNAL OF COMPUTATIONAL PHYSICS, 1976, 20 (02) :130-139

[2] MOLECULAR-DYNAMICS AND SPECTRA .1. DIATOMIC ROTATION AND VIBRATION [J].

BERENS, PH ;

WILSON, KR .

JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (09) :4872-4882

[3] MOLECULAR-DYNAMICS AND SPECTRA .2. DIATOMIC RAMAN [J].

BERENS, PH ;

WHITE, SR ;

WILSON, KR .

JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (02) :515-529

[4]

DECIUS JC, 1980, J MOL SPECTROSC, V49, P84

[5] THE CRYSTAL-STRUCTURE OF BENZOIC-ACID - A REDETERMINATION WITH X-RAYS AT ROOM-TEMPERATURE - A SUMMARY OF NEUTRON-DIFFRACTION WORK AT TEMPERATURES DOWN TO 5K [J].

FELD, R ;

LEHMANN, MS ;

MUIR, KW ;

SPEAKMAN, JC .

ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 1981, 157 (3-4) :215-231

[6] PHYSICAL MEANING OF ELECTROOPTICAL PARAMETERS DERIVED FROM INFRARED INTENSITIES [J].

GUSSONI, M ;

CASTIGLIONI, C ;

ZERBI, G .

JOURNAL OF PHYSICAL CHEMISTRY, 1984, 88 (03) :600-604

[7]

HARRIS FJ, 1978, P IEEE, V66, P51, DOI 10.1109/PROC.1978.10837

[8] INFRARED SPECTROSCOPIC EVIDENCE FOR COEXISTENCE OF 2 MOLECULAR CONFIGURATIONS IN CRYSTALLINE FATTY-ACIDS [J].

HAYASHI, S ;

UMEMURA, J .

JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (05) :1732-1740

[9] MOLECULAR-DYNAMICS USING INTERNAL COORDINATES .1. INFRARED-SPECTRA OF SULFUR-DIOXIDE [J].

HAYASHI, S ;

OOBATAKE, M ;

OOI, T ;

MACHIDA, K .

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 1985, 58 (04) :1105-1108

[10]

HAYASHI S, 1972, ACTA CRYSTALLOGR A, V28, pS239

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