教育用分子軌道計算システム eduDV の開発（6）

(1)

ᩍ⫱⏝ศᏊ㌶㐨ィ⟬ࢩࢫࢸ࣒ HGX'9 ࡢ㛤Ⓨ㸦㸴㸧

ᒸᒣ⌮⛉኱Ꮫ⌮Ꮫ㒊໬Ꮫ⛉ᆏ᰿ᘻኴ JVDNDQH#FKHPRXVDFMS

㸬㸬ࡣࡌࡵ࡟

ᩍ⫱⏝ศᏊ㌶㐨ィ⟬ࢩࢫࢸ࣒HGX'9ࢆ㛤Ⓨ>@㸪ᩚഛࡋ>@㸪*8,࡛ࡢືసࢆᐇ⌧>@㸪ࡉࡽ࡟㛤Ⓨࢆ⥆

ࡅ>@㸪᭱᪂∧ࡢࣉࣟࢢ୍࣒ࣛᘧ>@࡜࣐ࢽࣗ࢔ࣝ>@㸪࠾ࡼࡧㄽᩥ>@ࢆ୍⯡බ㛤ࡋ࡚࠸ࡿ㸬HGX'9㸪࠾

ࡼࡧ⤖ᬗᵓ㐀㸪㟁Ꮚ࣭᰾ᐦᗘ➼ࡢ୕ḟඖࢹ࣮ࢱྍど໬ࣉࣟࢢ࣒ࣛ9(67$ࢆྵࢇࡔ³'9íXDἲࡢࡓࡵࡢ⤫

ྜᨭ᥼⎔ቃ´>@ࡣ㸪HGX'9>@㸪'9íXDἲ>@㸪⚽୸࢚ࢹ࢕ࢱ>@㸪'9íXDἲィ⟬ᨭ᥼⎔ቃ>@㸪 9(67$>@࠿ࡽᵓᡂࡉࢀ࡚࠾ࡾ㸪ᩍ⫱࣭◊✲┠ⓗ࡛ࡣ↓ൾ࡛㸦⚽୸࢚ࢹ࢕ࢱࡢࡳࢩ࢙࢔࢙࢘࢔㸪ࡓࡔ ࡋ㔠㖹ⓗ࡟㞴൤ࡋ࡚࠸ࡿᏛ⏕ࡢ᪉㸦Ꮫᰯෆタ⨨ࡢࣃࢯࢥ࡛ࣥᏛ⏕ࡢ᪉ࡀ౑⏝ࡍࡿሙྜࡶ2.㸧࡟ࡣ⚽୸࢚

ࢹ࢕ࢱࣇ࣮ࣜไᗘ㸦࢔࢝ࢹ࣑ࢵࢡࣇ࣮ࣜಶே࣭࢔࢝ࢹ࣑ࢵࢡࣇ࣮ࣜᅋయ㸧ࡀ࠶ࡿ㸧඲࡚ࡢ⎔ቃࢆᵓ⠏ࡍ

ࡿࡇ࡜ࡀ࡛ࡁࡿ㸬ᒸᒣ⌮⛉኱Ꮫ᝟ሗฎ⌮ࢭࣥࢱ࣮ࡢᏛ⏕ᐇ⩦⏝ࣃࢯࢥࣥࡢ඲࡚࡟HGX'9㸪'9íXDἲ㸪⚽

୸࢚ࢹ࢕ࢱ㸪'9íXDἲィ⟬ᨭ᥼⎔ቃ㸪9(67$ࡀ࢖ࣥࢫࢺ࣮ࣝࡉࢀ࡚࠾ࡾ㸪ᇶ♏໬Ꮫ㸪≀⌮໬Ꮫ㸪↓ᶵ໬

Ꮫ㸪᭷ᶵ໬Ꮫ㸪㔞Ꮚ໬Ꮫ࡞࡝ࡢㅮ⩏࣭ᐇ⩦࡛ά⏝࡛ࡁࡿ㸬

ࡇࢀࡲ࡛ᩍ⫱⏝ศᏊ㌶㐨ィ⟬ࢩࢫࢸ࣒HGX'9࡛ࡣ㸪ྲྀࡾᢅ࠼ࡿᇶᗏ㛵ᩘ㸦ཎᏊ㌶㐨㸧ࡣ᪉఩㔞Ꮚᩘl V㌶㐨l S㌶㐨l G㌶㐨l I㌶㐨ࡲ࡛࡛࠶ࡗࡓࡀ㸪௒ᅇ㸪l J㌶㐨l K㌶㐨ࢆ㏣ຍࡋ㸪 J㌶㐨K㌶㐨࡞࡝ࢆྲྀࡾᢅ࠼ࡿࡼ࠺࡟࡞ࡗࡓࡢ࡛ሗ࿌ࡍࡿ㸬

2㸬㛤Ⓨ⎔ቃ

Windowsࣀ࣮ࢺࣃࢯࢥࣥ㸦hp ENVY, CPU: Intel Core i7-4510U, 2.60 GHz, RAM: 16.0 GB, OS:

Windows 8.1, 64-bit㸧࡟Open Watcom Fortran77 compiler (V2)[28]ࢆ࢖ࣥࢫࢺ࣮ࣝࡋࡓ⎔ቃࢆ⏝࠸ࡓ㸬

3. ᑐ⛠㌶㐨ࣇ࢓࢖ࣝF25

ศᏊ㌶㐨ࡣཎᏊ㌶㐨ࡢ⥺ᙧ⤖ྜ࡛⾲ࡏࡿࡀ㸪ศᏊࡢᙧ≧࡟ᑐ⛠ᛶࡀ࠶ࡿሙྜࡣ㸪ணࡵཎᏊ㌶㐨ࢆᑐ⛠

ᛶ࡟ᇶ࡙࠸࡚⥺ᙧ⤖ྜࡉࡏ࡚ᑐ⛠㌶㐨ࢆసᡂࡋ࡚࠾ࡃ࡜㸪ィ⟬᫬㛫ࡀ▷⦰ࡉࢀ㸪ィ⟬⤖ᯝࡢ⌮ゎࡀᐜ᫆

࡟࡞ࡿ㸬ᑐ⛠㌶㐨ࡣ⌫㠃ㄪ࿴㛵ᩘࡢ⥺ᙧ⤖ྜ࡛グ㏙ࡋ࡚࠶ࡾ㸪᪉఩㔞Ꮚᩘ࡜☢Ẽ㔞Ꮚᩘࡢ᝟ሗࢆྵࡴࡀ㸪

୺㔞Ꮚᩘࡢ᝟ሗࡣྵࡲ࡞࠸㸬'9íXDἲ࡛ࡣ)࡜࠸࠺ྡ๓ࡢࣇ࢓࢖ࣝ࡟ᑐ⛠㌶㐨ࢆグ㏙ࡋ࡚࠾ࡃ㸬

eduDV࡛ࡣ㸪ᑐ⛠㌶㐨సᡂࣉࣟࢢ࣒ࣛsymOrb[22]࡛ฟຊࡋࡓF25ࢆ౑⏝ࡋ࡚࠸ࡿ㸬ࡇࢀࡲ࡛ࡣ᪉఩

㔞Ꮚᩘl V㌶㐨l S㌶㐨l G㌶㐨l I㌶㐨ࡢ⌫㠃ㄪ࿴㛵ᩘ࡛グ㏙ࡋ࡚࠾ࡾ㸪ᇶᗏ㛵ᩘ࡜ࡋ

࡚VVSVSGVSGIVSGIVSGVSཎᏊ㌶㐨ࢆ౑⏝ࡍࡿࡇ࡜ࡀ࡛ࡁࡓ㸬ලయ

ⓗ࡟ࡣ㸪ᑐ⛠㌶㐨ࢆ⏝࠸ࡿศᏊ㌶㐨ィ⟬࡛㸪ཎᏊ␒ྕ␒ࡢỈ⣲+ཎᏊ࠿ࡽ␒ࡢࣉࣝࢺࢽ࣒࢘3Xཎ Ꮚࡲ࡛ࢆィ⟬࡟ྵࡴࡇ࡜ࡀ࡛ࡁࡓ㸬

ࡋ࠿ࡋ᫖ᖺᗘ㸪'9íXDἲࡢཎᏊ㌶㐨タᐃࣇ࢓࢖ࣝQRQUHOࢆ⦅㞟ࡍࡿࡇ࡜࡟ࡼࡾ㸪'9íXDἲ࡛ࡣཎᏊ␒

ྕ␒ࡢ࢘ࣥࢭࣉࢺࣅ࣒࢘8VEࡲ࡛㸪࿘ᮇ⾲ࡢ඲ඖ⣲ࡀྲྀࡾᢅ࠼ࡿࡼ࠺࡟࡞ࡗࡓ>@㸬౛࠼ࡤ㸪ཎᏊ␒

(2)

ྕ␒ࡢ࢘ࣥࢭࣉࢺࣅ࣒࢘8VEཎᏊࡣ㸪QRQUHO࡛ࡣ1s² 2s² 2p⁶ 3s² 3p⁶ 3d¹⁰ 4s² 4p⁶ 4d¹⁰ 4f¹⁴ 5s² 5p⁶ 5d¹⁰ 5f¹⁴ 5g¹⁸ 6s² 6p⁶ 6d¹⁰ 6f¹⁴ 7s² 7p⁶ 7d¹⁰ 8s² 8p⁶ 9s² 9p²࡜࠸࠺ึᮇ㟁Ꮚ㓄⨨ࢆタᐃࡋ࡚࠶ࡾ㸦ึᮇ㟁Ꮚ㓄⨨

ࡣ㸪ᡭసᴗ࡟ࡼࡾዴఱᵝ࡟ࡶኚ᭦ྍ⬟㸧㸪᪉఩㔞Ꮚᩘl ࡢJ㌶㐨ࢆ౑⏝ࡍࡿ㸬QRQUHOࡢタᐃ㸦ᇶᗏ≧ែ

ࡢ㟁Ꮚ㓄⨨㸧࡛J㌶㐨ࢆ౑⏝ࡋ࡚࠸ࡿඖ⣲㸦࢘ࣥࣅ࢘ࢽ࣒࢘(¹²¹Ubu)㹼࢘ࣥࢭࣉࢺࣅ࣒࢘(¹⁷²Usb)㸧ࢆィ

⟬࡟⏝࠸ࡿሙྜ㸪⌧ᅾࡢHGX'9࡛ࡣᑐ⛠㌶㐨ࡀ౑࠼࡞࠸㸦ᑐ⛠㌶㐨ࢆ౑⏝ࡋ࡞࠸ศᏊ㌶㐨ィ⟬ࡣྍ⬟㸧㸬 ࡑࡇ࡛௒ᖺᗘࡣ㸪ᑐ⛠㌶㐨సᡂࣉࣟࢢ࣒ࣛsymOrb[22]ࢆ⏝࠸࡚l J㌶㐨l K㌶㐨ࡢ⌫㠃ㄪ࿴㛵

ᩘࡶ )࡟᭩ࡁฟࡍࡇ࡜࡟ࡼࡾ㸪HGX'9࡟࠾ࡅࡿศᏊ㌶㐨ィ⟬࡛౑⏝ࡋ࡚࠸ࡿከࡃࡢᑐ⛠㌶㐨ࣇ࢓࢖ࣝ

)ࢆ᭦᪂ࡋࡓ㸬ࡑࡢ⤖ᯝ㸪HGX'9࡛J㌶㐨J㌶㐨K㌶㐨࡞࡝ࢆྵࡴඖ⣲ࢆ⏝࠸ࡿሙྜ࡛ࡶ㸪ᑐ⛠ᛶ

ࢆ⪃៖ࡋ࡚ศᏊ㌶㐨ࢆィ⟬࡛ࡁࡿࡼ࠺࡟࡞ࡗࡓ㸬ࡓࡔࡋ㸪ᑐ⛠㌶㐨సᡂࣉࣟࢢ࣒ࣛsymOrb[22]ࡀᑐᛂࡋ

࡚࠸࡞࠸Ⅼ⩌㸪Cvᑐ⛠࠾ࡼࡧDhᑐ⛠ࡢF25ࡣ㸪᪉఩㔞Ꮚᩘl V㌶㐨l S㌶㐨l G㌶㐨 l I㌶㐨ࡲ࡛ࡋ࠿᭩ࡁ㎸ࢇ࡛࠾ࡽࡎ㸪l J㌶㐨l K㌶㐨࡟ࡣᑐᛂࡋ࡚࠸࡞࠸㸬

4. g㌶㐨࠾ࡼࡧh㌶㐨

᪉఩㔞Ꮚᩘl ࡢJ㌶㐨㸦⌫㠃ㄪ࿴㛵ᩘ㸧ࡣ㸪☢Ẽ㔞Ꮚᩘm ííííࡢ✀㢮ࡀᏑ ᅾࡍࡿ㸬୺㔞Ꮚᩘn ࡢ࢘ࣥ࢘ࣥ࢜ࢡࢳ࣒࢘8XRࡢJ㌶㐨ࢆᅗᅗ㸯㹼ᅗ㸯࡟♧ࡍ㸬

ᅗ㸯㸬'9íXDἲ࡛ィ⟬ࡋ9(67$࡛ྍど໬ࡋࡓ࢘ࣥ࢘ࣥ࢜ࢡࢳ࣒࢘8XRࡢJ㌶㐨n l m

ᅗ㸯㸬'9íXDἲ࡛ィ⟬ࡋ9(67$࡛ྍど໬ࡋࡓ࢘ࣥ࢘ࣥ࢜ࢡࢳ࣒࢘8XRࡢJ㌶㐨n l m 2 岡山理科大学　情報処理センター　研究報告第36号　（2015.3）

(3)

ᅗᅗ㸯㸬'9íXDἲ࡛ィ⟬ࡋ9(67$࡛ྍど໬ࡋࡓ࢘ࣥ࢘ࣥ࢜ࢡࢳ࣒࢘8XRࡢJ㌶㐨n l m

ᅗ㸯㸬'9íXDἲ࡛ィ⟬ࡋ9(67$࡛ྍど໬ࡋࡓ࢘ࣥ࢘ࣥ࢜ࢡࢳ࣒࢘8XRࡢJ㌶㐨n l m

(4)

ᅗᅗ㸯㸬'9íXDἲ࡛ィ⟬ࡋ9(67$࡛ྍど໬ࡋࡓ࢘ࣥ࢘ࣥ࢜ࢡࢳ࣒࢘8XRࡢJ㌶㐨n l m í

ᅗ㸯㸬'9íXDἲ࡛ィ⟬ࡋ9(67$࡛ྍど໬ࡋࡓ࢘ࣥ࢘ࣥ࢜ࢡࢳ࣒࢘8XRࡢJ㌶㐨n l m í

4 岡山理科大学　情報処理センター　研究報告第36号　（2015.3）

(5)

ᅗᅗ㸯㸬'9íXDἲ࡛ィ⟬ࡋ9(67$࡛ྍど໬ࡋࡓ࢘ࣥ࢘ࣥ࢜ࢡࢳ࣒࢘8XRࡢJ㌶㐨n l m í

᪉఩㔞Ꮚᩘl ࡢK㌶㐨㸦⌫㠃ㄪ࿴㛵ᩘ㸧ࡣ㸪☢Ẽ㔞Ꮚᩘm íííííࡢ✀ 㢮ࡀᏑᅾࡍࡿ㸬୺㔞Ꮚᩘn ࡢ࢘ࣥ࢘ࣥ࢜ࢡࢳ࣒࢘8XRࡢK㌶㐨ࢆᅗᅗ㸰㹼ᅗ㸰࡟♧ࡍ㸬

ᅗ㸰㸬'9íXDἲ࡛ィ⟬ࡋ9(67$࡛ྍど໬ࡋࡓ࢘ࣥ࢘ࣥ࢜ࢡࢳ࣒࢘8XRࡢK㌶㐨n l m

(6)

ᅗᅗ㸰㸬'9íXDἲ࡛ィ⟬ࡋ9(67$࡛ྍど໬ࡋࡓ࢘ࣥ࢘ࣥ࢜ࢡࢳ࣒࢘8XRࡢK㌶㐨n l m

ᅗ㸰㸬'9íXDἲ࡛ィ⟬ࡋ9(67$࡛ྍど໬ࡋࡓ࢘ࣥ࢘ࣥ࢜ࢡࢳ࣒࢘8XRࡢK㌶㐨n l m

(7)

ᅗᅗ㸰㸬'9íXDἲ࡛ィ⟬ࡋ9(67$࡛ྍど໬ࡋࡓ࢘ࣥ࢘ࣥ࢜ࢡࢳ࣒࢘8XRࡢK㌶㐨n l m

ᅗ㸰㸬'9íXDἲ࡛ィ⟬ࡋ9(67$࡛ྍど໬ࡋࡓ࢘ࣥ࢘ࣥ࢜ࢡࢳ࣒࢘8XRࡢK㌶㐨n l m í

(8)

ᅗᅗ㸰㸬'9íXDἲ࡛ィ⟬ࡋ9(67$࡛ྍど໬ࡋࡓ࢘ࣥ࢘ࣥ࢜ࢡࢳ࣒࢘8XRࡢK㌶㐨n l m í

ᅗ㸰㸬'9íXDἲ࡛ィ⟬ࡋ9(67$࡛ྍど໬ࡋࡓ࢘ࣥ࢘ࣥ࢜ࢡࢳ࣒࢘8XRࡢK㌶㐨n l m í

(9)

55. g㌶㐨࠾ࡼࡧh㌶㐨ࡢ᝟ሗࢆ᭩ࡁຍ࠼ࡓᑐ⛠㌶㐨

ࣉࣟࢢ࣒ࣛC3v13(C3vᑐ⛠)࡛౑⏝ࡍࡿF25ࢆ௨ୗ࡟♧ࡍ㸬

D]&Y

(10)

D

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H\

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(15)

V\P2UEYG 1V\P,V\PO-V\PO

&YZLWKDQJXODUPRPHQWXP ^^`^``

1XPEHURIDWRPV (TXLYDOHQWDWRPV D

DDD

3RVLWLRQVRIDWRPV

+ROG>@

+ROG>@6TUW>@+ROG>@

&Y3RVLWLRQVRIDWRPV

ᑐ⛠ࣈࣟࢵࢡࡈ࡜࡟㸪⌫㠃ㄪ࿴㛵ᩘࡢ⥺ᙧ⤖ྜࡢᙧ࡛ᑐ⛠㌶㐨ࡀグ㏙ࡋ࡚࠶ࡿ㸬౛࠼ࡤ㸪

ࡣ㸪

y

࡜ㄞࡴࡇ࡜ࡀ࡛ࡁ㸦ಀᩘî

y

OPཎᏊࡢ␒ྕO ᪉఩㔞ᏊᩘP ☢Ẽ㔞Ꮚᩘ㸧㸪 ␒┠ࡢཎᏊࡢV㌶㐨ಀᩘ␒┠ࡢཎᏊࡢV㌶㐨ಀᩘ␒┠ࡢཎᏊࡢV㌶㐨ಀᩘ

࡜࠸࠺ព࿡࡛࠶ࡿ㸬

(16)

௒ᅇ㸪㏣グࡋࡓJ㌶㐨ࡢ⟠ᡤࢆ౛࡟ᣲࡆࡿ࡜㸪

ࡣ㸪

y

í

y

¥

y

íí

y

í¥

y

í࡜ㄞࡴࡇ࡜ࡀ࡛ࡁ㸪␒┠ࡢཎᏊࡢJ㌶㐨m ಀ

ᩘí␒┠ࡢཎᏊࡢJ㌶㐨m ಀᩘ␒┠ࡢཎᏊࡢJ㌶㐨m íಀᩘ¥í␒┠ࡢཎ ᏊࡢJ㌶㐨m ಀᩘí␒┠ࡢཎᏊࡢJ㌶㐨m íಀᩘ¥࡜࠸࠺ព࿡࡛࠶ࡿ㸬

K㌶㐨ࡢ⟠ᡤࢆ౛࡟ᣲࡆࡿ࡜㸪

ࡣ㸪

y

í

y

¥

y

íí

y

í¥

y

í࡜ㄞࡴࡇ࡜ࡀ࡛ࡁ㸪␒┠ࡢཎᏊࡢK㌶㐨m ಀ

ᩘí␒┠ࡢཎᏊࡢK㌶㐨m ಀᩘ␒┠ࡢཎᏊࡢK㌶㐨m íಀᩘ¥í␒┠ࡢཎ ᏊࡢK㌶㐨m ಀᩘí␒┠ࡢཎᏊࡢK㌶㐨m íಀᩘ¥࡜࠸࠺ព࿡࡛࠶ࡿ㸬

௒ᅇ㸪g㌶㐨࡜h㌶㐨ࢆ㏣グࡋࡓF25ࡣ௨ୗࡢ㏻ࡾ㸦⾲⾲㸯㸧㸬

⾲㸯㸬F25ࢆᨵᐃࡋࡓeduDVࡢࣉࣟࢢ୍࣒ࣛぴ

No. F25 ^Ⅼ⩌ ࣉࣟࢢ࣒ࣛྡ ศᏊࡢ౛

1 c2v12 C2v c2v12, c2v12n, c2v12s H2O, H2S, O3, SO2, NO2, SF2, SCl2, ClO2

2 c3v13 C3v c3v13, c3v13n, c3v13s NH3, PH3, AsH3, SbH3, NF3, PF3, AsF3

3 d2h24 D2h d2h24, d2h24n, d2h24s C2H4, C2F4, C2Cl4, N2O4(^Ẽ┦), N2O4(^ᅛ┦) 4 d3d26 D3d d3d26, d3d26n, d3d26s C2H6, C2F6

5 d3h13 D3h d3h13, d3h13n, d3h13s BF3, BCl3, BBr3, BI3

6 d4h14 D4h d4h14, d4h14n, d4h14s [PtCl4]^2ï, [PdCl4]^2ï, [AuCl4]^ï 7 d6h66 D6h d6h66, d6h66n, d6h66s C6H6, C6F6, C6Cl6, C6Br6, C6I6

8 td14 Td td14, td14n, td14s, ml4, ml4n, ml4s CH4, CF4, CCl4, CBr4, SiH4, [CoCl4]^2ï 9 oh16 Oh oh16, oh16n, oh16s, ml6, ml6n, ml6s SF6, SeF6, MoF6, TeF6, WF6, [CrF6]^3ï 10 td144 Td td144, td144n, td144s [Ni(CO)4]

11 oh166 Oh oh166, oh166n, oh166s [Cr(CO)6], [V(CO)6], [Mo(CO)6], [W(CO)6] 12 mh2o6 D2h mh2o6, mh2o6n, mh2o6s [Co(H2O)6]²⁺, [Co(H2O)6]³⁺, [Ni(H2O)6]²⁺

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66㸬ࡲ࡜ࡵ

ᩍ⫱⏝ศᏊ㌶㐨ィ⟬ࢩࢫࢸ࣒eduDV࡛㸪࿘ᮇ⾲ࡢ඲ඖ⣲㸦ཎᏊ␒ྕ1ࡢỈ⣲(H)࠿ࡽཎᏊ␒ྕ172ࡢ

࢘ࣥࢭࣉࢺࣅ࣒࢘(Usb)ࡲ࡛㸧ࢆᑐ㇟࡜ࡋ࡚ᑐ⛠㌶㐨ࢆ⏝࠸ࡓศᏊ㌶㐨ィ⟬ࢆࡍࡿ㝿㸪ᇶᗏ㛵ᩘ࡜ࡋ࡚᪉

఩㔞Ꮚᩘ l = 4ࡢ g㌶㐨(5g㌶㐨, 6g㌶㐨, 7g㌶㐨, …)࠾ࡼࡧ᪉఩㔞Ꮚᩘ l = 5 ࡢh㌶㐨(6h㌶㐨, 7h㌶㐨, 8h㌶㐨, …)ࡀ౑࠼ࡿࡼ࠺࡟࡞ࡗࡓ㸬ᣑᙇ࿘ᮇ⾲㸦ࡲࡔே㢮ࡀⓎぢࡋ࡚࠸࡞࠸ᮍ▱ࡢ㉸㔜ඖ⣲ࡢ㡿ᇦࡲ࡛

ㄽ⌮ⓗ࡟Ⓨᒎࡉࡏࡓ࿘ᮇ⾲࡛㸪ఱ✀㢮࠿ᥦ᱌ࡉࢀ࡚࠸ࡿ㸧࡟࠾ࡅࡿ➨8࿘ᮇ௨㝆ࡢඖ⣲ࢆྵࡴ'9íXDศ Ꮚ㌶㐨ィ⟬࡛㸪5g㌶㐨ࡣ༨᭷㌶㐨㸦㟁Ꮚࡀධࡗ࡚࠸ࡿཎᏊ㌶㐨㸧࡜ࡋ࡚⏝࠸ࡿࡀ㸪LUMO௨㝆ࡢ✵㌶㐨㸦ศᏊ㌶㐨㸧ࡢ⢭ᗘࢆୖࡆࡿ┠ⓗ࡛㸪6g㌶㐨, 6h㌶㐨࡞࡝ࡢ✵㌶㐨㸦㟁Ꮚࡀධࡗ࡚࠸࡞࠸ཎᏊ㌶㐨㸧ࢆ

ᇶᗏ㛵ᩘ࡜ࡋ࡚ྵࡵࡿࡇ࡜ࡀ࠶ࡿ㸬ࡑࡢሙྜ㸪7i㌶㐨㸦᪉఩㔞Ꮚᩘ l = 6㸧ࡢ౑⏝ࡶ᝿ᐃࡉࢀࡿࡀ㸪ᑐ⛠

㌶㐨సᡂࣉࣟࢢ࣒ࣛsymOrb[22] ࡀ᪉఩㔞Ꮚᩘ l = 6 ࡟ᑐᛂࡋ࡚࠾ࡽࡎ㸪i㌶㐨ࢆྵࡵࡓᑐ⛠㌶㐨ࢆసᡂ ࡍࡿࡇ࡜ࡣ㸪⌧ẁ㝵࡛ࡣ㞴ࡋ࠸㸬࡞࠾㸪'9íXDศᏊ㌶㐨ィ⟬ࣉࣟࢢ࣒ࣛࡣ㸪౑⏝ྍ⬟࡞᪉఩㔞Ꮚᩘࡢไ

⣙ࡣ࡞ࡃ㸪ᑐ⛠㌶㐨ࢆ౑ࢃ࡞࠸ศᏊ㌶㐨ィ⟬࡛࠶ࢀࡤ㸪L㌶㐨ࡶၥ㢟࡞ࡃᇶᗏ㛵ᩘ࡜ࡋ࡚౑⏝࡛ࡁࡿ㸬

ཧ⪃ᩥ⊩࣭URL

[1] ᆏ᰿ᘻኴ, “DVíXDศᏊ㌶㐨ィ⟬ࣉࣟࢢ࣒ࣛ࡜୕ḟඖྍど໬ࢩࢫࢸ࣒VENUSࡢ኱Ꮫᇶ♏໬Ꮫᩍ⫱

࡛ࡢά⏝”, ᪥ᮏᩍ⫱᝟ሗᏛ఍➨22ᅇᖺ఍㸦ᒸᒣ㸧ㄽᩥ㞟, 2D3, 198-199 (2006).

[2] ᆏ᰿ᘻኴ, ᑠ࿴⏣ၿஅ, “ᩍ⫱⏝F01࣭F25‽ഛࢩࢫࢸ࣒eduDV࡜㘒యィ⟬⏝F05‽ഛࢩࢫࢸ࣒

MAKEF05SCFS”, Bulletin of the Society for Discrete Variational XD, 220(1&2), 247-251 (2007).

[3] 㛛㤿⥘୍, Ἠᐩኈኵ, ᆏ᰿ᘻኴ, “3ḟඖྍど໬ࢩࢫࢸ࣒VESTA࡜DVíXDἲィ⟬ᨭ᥼⎔ቃࡢ㛤Ⓨ”,

Bulletin of the Society for Discrete Variational XD, 220(1&2), 252-253 (2007).

[4] Genta Sakane, Koichi Momma, Fujio Izumi, “Building of an Integrated Assistance Environment for the DV-XD Method”, 7^th Award for Distinguished Contributions, Memorial Award Lecture, Bulletin of the Society for Discrete Variational XD, 221(1&2), 13-17 (2008).

[5] ᆏ᰿ᘻኴ, “ᩍ⫱⏝ศᏊ㌶㐨ィ⟬ࢩࢫࢸ࣒eduDVࡢ㛤Ⓨ”, ᒸᒣ⌮⛉኱Ꮫ᝟ሗฎ⌮ࢭࣥࢱ࣮◊✲ሗ࿌,

31, 9-17 (2010).

[6] ᆏ᰿ᘻኴ, “ᩍ⫱⏝ศᏊ㌶㐨ィ⟬ࢩࢫࢸ࣒eduDVࡢ㛤Ⓨ㸦㸰㸧”, ᒸᒣ⌮⛉኱Ꮫ᝟ሗฎ⌮ࢭࣥࢱ࣮◊✲

ሗ࿌, 332, 11-36 (2011).

[7] ᆏ᰿ᘻኴ, “ᩍ⫱⏝ศᏊ㌶㐨ィ⟬ࢩࢫࢸ࣒eduDVࡢ㛤Ⓨ㸦㸱㸧”, ᒸᒣ⌮⛉኱Ꮫ᝟ሗฎ⌮ࢭࣥࢱ࣮◊✲

ሗ࿌, 333, 1-31 (2012).

[8] ᆏ᰿ᘻኴ, “ᩍ⫱⏝ศᏊ㌶㐨ィ⟬ࢩࢫࢸ࣒eduDVࡢ㛤Ⓨ㸦㸲㸧”, ᒸᒣ⌮⛉኱Ꮫ᝟ሗฎ⌮ࢭࣥࢱ࣮◊✲

ሗ࿌, 334, 1-37 (2013).

[9] ᆏ᰿ᘻኴ, “ᩍ⫱⏝ศᏊ㌶㐨ィ⟬ࢩࢫࢸ࣒eduDVࡢ㛤Ⓨ㸦㸳㸧”, ᒸᒣ⌮⛉኱Ꮫ᝟ሗฎ⌮ࢭࣥࢱ࣮◊✲

ሗ࿌, 335, 1-32 (2014).

[10] ᆏ᰿ᘻኴ, “໬Ꮫࡀ኱ዲࡁ࡞㧗ᰯ⏕࣭኱Ꮫ⏕ࡢࡳ࡞ࡉࢇ࡬, ศᏊ㌶㐨ィ⟬ࢆ௒ࡍࡄጞࡵࡼ࠺㸟, ᩍ⛉᭩

࡟ฟ࡚ࡃࡿཎᏊ㸪ศᏊ㸪㘒యࡢᴦࡋ࠸㟁Ꮚ≧ែィ⟬㹼ࣃࢯࢥ࡛ࣥ⡆༢࡟ጞࡵࡽࢀࡿ࿘ᮇ⾲ࡢ඲ඖ⣲ࢆ

ᑐ㇟࡜ࡋࡓศᏊ㌶㐨ィ⟬㹼”, http://www.chem.ous.ac.jp/~gsakane/fun/index.html#edudv

[11] ᆏ᰿ᘻኴ, “ࡣࡌࡵ࡚ࡢDVíXDἲศᏊ㌶㐨ィ⟬ᨭ᥼⎔ቃ㸫ࢱࣈ࢚ࢹ࢕ࢱ㸦⚽୸࢚ࢹ࢕ࢱ㸧ୖ࡛౑࠺

DVíXDἲィ⟬ᨭ᥼⎔ቃ฼⏝ࡢᡭᘬࡁ㸫”, 1-176 (2015),

http://www.chem.ous.ac.jp/~gsakane/HidemaruDV/HidemaruDV.pdf

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[12] ᆏ᰿ᘻኴ, “ேᮦ⫱ᡂࡢࡓࡵࡢᤵᴗ⤂௓, ໬Ꮫ, ᩍ⫱⏝ศᏊ㌶㐨ィ⟬ࢩࢫࢸ࣒eduDVࢆ฼⏝ࡋࡓ㟁Ꮚ

࡟ࡘ࠸࡚ࡢᇶ♏໬Ꮫᩍ⫱”, JUCE Journal㸦኱Ꮫᩍ⫱࡜᝟ሗ㸧, 118 (4), 15 (2010), http://www.juce.jp/LINK/journal/1002/03_03.html

[13] Hirohiko Adachi, Masaru Tsukada, Chikatoshi Satoko, “Discrete variational XD cluster calculations. I. Application to metal clusters”, Journal of the Physical Society of Japan, 45(3), 875-883 (1978).

[14] ㊊❧⿱ᙪ, “㔞Ꮚᮦᩱ໬Ꮫධ㛛㸫DVíXDἲ࠿ࡽࡢ࢔ࣉ࣮ࣟࢳ㸫”, ୕ඹฟ∧ 1991ᖺ.

[15] ᆏ᰿ᘻኴ, “DVíXDἲ࡟ࡼࡿ୙᏶඲࢟ࣗࣂࣥᆺࣔࣜࣈࢹࣥࢡࣛࢫࢱ࣮㘒య[Mo3X4(H2O)9]⁴⁺ (X = O, S) ࡢ㟁Ꮚ≧ែ”, ᒸᒣ⌮⛉኱Ꮫ᝟ሗฎ⌮ࢭࣥࢱ࣮◊✲ሗ࿌, 114, 65-69 (1993).

[16] ᆏ᰿ᘻኴ, “ΰྜ㔠ᒓࢡࣛࢫࢱ࣮㘒యࡢศᏊ㌶㐨ィ⟬㸫DVíXDἲ࡟ࡼࡿ[Mo3MS4(H2O)10]⁴⁺ (M = Fe, Ni) ࡢ㟁Ꮚ≧ែࡢィ⟬”, ᒸᒣ⌮⛉኱Ꮫ᝟ሗฎ⌮ࢭࣥࢱ࣮◊✲ሗ࿌, 115, 51-60 (1994).

[17] ᆏ᰿ᘻኴ, “◲㯤ᯫᶫ࢟ࣗࣂࣥᆺࣔࣜࣈࢹࣥࢡࣛࢫࢱ࣮㘒య[Mo4S4(H2O)12]ⁿ⁺ (n = 4, 5, 6) ࡢ㟁Ꮚ

≧ែ”, ᒸᒣ⌮⛉኱Ꮫ᝟ሗฎ⌮ࢭࣥࢱ࣮◊✲ሗ࿌, 116, 79-85 (1995).

[18] ᆏ᰿ᘻኴ, “ࣔࣜࣈࢹࣥ㘒యࡢDVíXDィ⟬࡟࠾ࡅࡿࣃ࣓࣮ࣛࢱ࣮ࡢຠᯝ”, ᒸᒣ⌮⛉኱Ꮫ᝟ሗฎ⌮

ࢭࣥࢱ࣮◊✲ሗ࿌, 117, 35-38 (1996).

[19] ᪩⸨㈗⠊, ௒Ọಇ἞, ᮌᮧோྐ⦅, ᒾἑ⨾బᏊ, ㊊❧⿱ᙪඹⴭ, “DVíXDἲ࡟ࡼࡿ㟁Ꮚ≧ែィ⟬

㸫ࡑࡢࣉࣟࢢ࣒ࣛ࡜ゎㄝ㸫”, ୕ඹฟ∧ 1996ᖺ.

[20] ᆏ᰿ᘻኴ, “DVíXDἲ࡟ࡼࡿX⥺ග㟁Ꮚࢫ࣌ࢡࢺࣝィ⟬”, ᒸᒣ⌮⛉኱Ꮫ᝟ሗฎ⌮ࢭࣥࢱ࣮◊✲ሗ࿌,

18, 11-16 (1997).

[21] ᆏ᰿ᘻኴ, “DVíXDἲ࡟ࡼࡿ[MoCl6]^3-ࡢ㟁Ꮚ≧ែィ⟬”, ᒸᒣ⌮⛉኱Ꮫ᝟ሗฎ⌮ࢭࣥࢱ࣮◊✲ሗ࿌, 19, 27-37 (1998).

[22] ㊊❧⿱ᙪ┘ಟ, ᑠ࿴⏣ၿஅ, ⏣୰ຌ, ୰ᯇ༤ⱥ, Ỉ㔝ṇ㝯ඹⴭ, “ࡣࡌࡵ࡚ࡢ㟁Ꮚ≧ែィ⟬

ڦDVíXDศᏊ㌶㐨ィ⟬࡬ࡢධ㛛ڦ”, ୕ඹฟ∧ 1998ᖺ.

[23] ᑠ࿴⏣ၿஅ, ᒣ⏣ၿಙ, “ࡣࡌࡵ࡚ࡢ㟁Ꮚ≧ែィ⟬ڦDVíXDศᏊ㌶㐨ィ⟬࡬ࡢධ㛛ڦ”, ࢲ࣮࢘ࣥࣟࢻ࣭࣮࣌ࢪ, ḟୡ௦∧dvscatࣉࣟࢢ࣒ࣛ, dvxa_v1_04,

http://chem.sci.hyogo-u.ac.jp/hajimete/download.html

[24] ᭷㝈఍♫ࢧ࢖ࢺ࣮௻⏬, “⚽ࡲࡿ࠾ࡢ࣮࣒࣮࣍࣌ࢪ”, ࢯࣇࢺ࢙࢘࢔, ⚽୸࢚ࢹ࢕ࢱ, http://hide.maruo.co.jp/software/hidemaru.html

[25] Ἠᐩኈኵ, “Ἠ ᐩኈኵࡢ⢊ᮎᅇᢡ᝟ሗ㤋”, 3D Visualization System VENUS, 11.1.2 The assistance environment for the DV-Xǂ method,

http://fujioizumi.verse.jp/visualization/VENUS.html#assistance_environment

[26] Koichi Momma, Fujio Izumi, “VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data”, Journal of Applied Crystallography, 44(6), 1272-1276 (2011),

http://dx.doi.org/10.1107/S0021889811038970

[27] 㛛㤿⥘୍, “JP-Mineral”, Software, VENUS system, VESTA(Visualization for Electronic and Structural Analysis), http://www.geocities.jp/kmo_mma/crystal/jp/vesta.html

[28] Open Watcom, version 2, http://open-watcom.github.io/open-watcom/