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mouse3511

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lbambool

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sunyang1988(½ð±Ò+2):ÐÁ¿àÁË 2010-12-14 17:24:53
mouse3511(½ð±Ò+3):лл°ïÖú 2010-12-15 11:13:34
1(a.u.) = 1.05457168(18)¡Á10−34J⋅s(½Ç¶¯Á¿)
(±ÊÕß½¨Òé¸Ã½Ç¶¯Á¿µ¥Î»ÃüÃûΪÆÕÀÊ¿Ë(Planck))
= 9.1093826(16)¡Á10−31kg = 5.4857990945(24)¡Á10−4amu(ÖÊÁ¿)
(±ÊÕß½¨Òé¸ÃÖÊÁ¿µ¥Î»ÃüÃûΪÌÀÄ·É­(Thomson))
= 2187691.2633(72)m/s = ¦Á⋅c(ËÙ¶È)(¦ÁΪ¾«Ï¸½á¹¹³£Êý)
(±ÊÕß½¨ÒéËٶȵ¥Î»c(Õæ¿Õ¹âËÙ)ÃüÃû°®Òò˹̹(Einstein))
= 1.99285166(34)¡Á10−24kg⋅m/s(¶¯Á¿)
= 1 Bohr = 5.291772108(18)¡Á10−11m(³¤¶È)
= 2.418884326505(16)¡Á10−17s(ʱ¼ä)
(±ÊÕß½¨Òé¸Ãʱ¼äµ¥Î»ÃüÃûΪº£É­±¤(Heisenberg))
= 1 Hartree = 4.35974417(75)¡Á10−18J = 27.2113845(23)eV(ÄÜÁ¿)
= 1 Hartree/Bohr = 8.238 7225(14)¡Á10−8N(Á¦)
ת¸øÄãÒ»·Ý£¬±ÊÕ߷DZ¾È˹þ£¡ºÇºÇ
2Â¥2010-12-14 16:56:48
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mouse3511

Òø³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by lbambool at 2010-12-14 16:56:48:
1(a.u.) = 1.05457168(18)¡Á10−34J⋅s(½Ç¶¯Á¿)
(±ÊÕß½¨Òé¸Ã½Ç¶¯Á¿µ¥Î»ÃüÃûΪÆÕÀÊ¿Ë(Planck))
= 9.1093826(16)¡Á10−31kg = 5.4857990945(24)¡Á10−4amu(ÖÊÁ¿)
(±ÊÕß½¨Òé¸ÃÖÊÁ¿µ¥Î»ÃüÃûΪ ...

Ã²ËÆÃ»Óе糡ǿ¶ÈµÄ±íʾ?Ôõô¼ÆËãÄØ?
3Â¥2010-12-15 11:16:39
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donkeypku

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¡ï
zzy870720z(½ð±Ò+1):ллÌáʾ 2010-12-15 14:38:07
mouse3511(½ð±Ò+7): 2010-12-16 15:36:28
ÒýÓûØÌû:
Originally posted by mouse3511 at 2010-12-14 16:41:12:
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4Â¥2010-12-15 11:34:18
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guolianshun

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Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
zzy870720z(½ð±Ò+2): лл·ÖÏí 2011-04-02 14:29:23
time step 1 a.u. = 0.02418884326505 fs

coordinates 1 Bohr = 1 a0 = 0.52917720859 A

velocity 1 a.u. = 1 Bohr / 1 a.t.u. = 2187691.2541 m/s
energy 1 Eh = 27.21138386 eV = 627.5094706 kcal/mol = 2625.4996251 kJ/mol

plane wave cuto 1 Ry = 1/2 Eh = 13.60569193 eV

dipole moment 1 a.u. = 2.5417462289 Debye

atomic mass 1 a.u. = 0.00054857990943 a.m.u
5Â¥2011-04-02 14:27:45
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frank_zhan

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Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÒýÓûØÌû:
Originally posted by mouse3511 at 2010-12-14 16:41:12:
RT.
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dgxgboy

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tsglss

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)


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8Â¥2015-03-27 23:25:05
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vasp001

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Dmol3 Óõĵ¥Î»ÊÇhatree-Bohr     »»Ëã³É  ¹ú¼Êµ¥Î» V/A.
9Â¥2015-03-28 00:03:57
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TINGLI_¹ã

ľ³æ (СÓÐÃûÆø)


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Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
3Â¥: Originally posted by mouse3511 at 2010-12-15 11:16:39
Ã²ËÆÃ»Óе糡ǿ¶ÈµÄ±íʾ?Ôõô¼ÆËãÄØ?...

×îºóÄúÊÇÔõô¼ÆËãµÄѽ£¬Èç¹ûÓÐÈ·¶¨µÄµ¥Î»»»Ë㣬¿ÉÒÔ¸æËßÎÒÂ𣿲»Ê¤¸Ð¼¤
10Â¥2015-04-09 15:41:00
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vasp001

½ð³æ (ÕýʽдÊÖ)


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Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
10Â¥: Originally posted by TINGLI_¹ã at 2015-04-09 15:41:00
×îºóÄúÊÇÔõô¼ÆËãµÄѽ£¬Èç¹ûÓÐÈ·¶¨µÄµ¥Î»»»Ë㣬¿ÉÒÔ¸æËßÎÒÂ𣿲»Ê¤¸Ð¼¤...

1  Hartree/Boha  =51.3607 V/A
11Â¥2015-04-28 14:07:45
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jbmÃÎåÐÒ£

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Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
11Â¥: Originally posted by vasp001 at 2015-04-28 14:07:45
1  Hartree/Boha  =51.3607 V/A...

ÄãºÃ£¬ÔÚDMol3Öмӵ糡Êǵ糧µÄµ¥Î»ÊÇa.u.£¬1a.u.=51.3607 V/A£¿Ð»Ð»Ö¸½Ì
12Â¥2015-09-06 16:35:28
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